#------------------------------------------------------------------------------ #$Date: 2024-03-12 11:54:07 +0200 (Tue, 12 Mar 2024) $ #$Revision: 290444 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/11/60/7116075.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7116075 loop_ _publ_author_name 'Kosuke Igawa' 'Nobuto Yoshinari' 'Takumi Konno' _publ_section_title ; Proton-controlled formation and interconversion of AuI2NiII trinuclear and AuI4NiII3 heptanuclear complexes with mixed thiomalate and bis(diphenylphosphino)ethane ; _journal_name_full Chem.Commun. _journal_page_first 15573 _journal_paper_doi 10.1039/C4cc07578A _journal_volume 50 _journal_year 2014 _chemical_formula_moiety 'C37.5 H30.51 Au2 Na2 Ni O12 P2 S2' _chemical_formula_sum 'C37.5 H30.51 Au2 Na2 Ni O12 P2 S2' _chemical_formula_weight 1297.80 _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014 _cell_angle_alpha 90 _cell_angle_beta 106.314(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 17.848(3) _cell_length_b 21.586(3) _cell_length_c 33.891(3) _cell_measurement_reflns_used 7106 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 27.50 _cell_measurement_theta_min 3.02 _cell_volume 12531(3) _computing_cell_refinement PROCESS-AUTO _computing_data_collection PROCESS-AUTO _computing_data_reduction PROCESS-AUTO _computing_molecular_graphics 'CrystalStructure 4.1' _computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2014)' _computing_structure_refinement 'SHELXL2013 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS2013 (Sheldrick, 2008)' _diffrn_ambient_temperature 200(2) _diffrn_detector_area_resol_mean 10.000 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Rigaku R-AXIS VII' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.1232 _diffrn_reflns_av_unetI/netI 0.1357 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_number 92281 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.486 _diffrn_reflns_theta_min 3.019 _diffrn_source 'Rotating anode X-ray tube' _diffrn_source_type 'Rigaku FR-E+ SuperBright' _exptl_absorpt_coefficient_mu 5.141 _exptl_absorpt_correction_T_max 0.598 _exptl_absorpt_correction_T_min 0.162 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Rigaku, 2014' _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.376 _exptl_crystal_description block _exptl_crystal_F_000 4972 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _refine_diff_density_max 7.194 _refine_diff_density_min -4.403 _refine_diff_density_rms 0.424 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.822 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 619 _refine_ls_number_reflns 28575 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.822 _refine_ls_R_factor_all 0.2113 _refine_ls_R_factor_gt 0.1771 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.5102 _refine_ls_wR_factor_ref 0.5240 _reflns_Friedel_coverage 0.000 _reflns_number_gt 18514 _reflns_number_total 28575 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c4cc07578a3.cif _cod_data_source_block Na2[2] _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'multi-scans' was replaced with the value 'multi-scan' as specified in the replacement file 'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'. Automatic conversion script Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 2024-03-12 Z value and formula fixed to values more according to usual chemical conventions. miguel ; _cod_original_formula_sum 'C75 H61 Au4 Na4 Ni2 O24 P4 S4' _cod_original_formula_weight 2595.60 _cod_original_formula_moiety 'C75 H61 Au4 Na4 Ni2 O24 P4 S4' _cod_original_formula_units_Z 4 _cod_original_cell_volume 12532(3) _cod_database_code 7116075 #BEGIN Tags that were not found in dictionaries: _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.577 _shelx_estimated_absorpt_t_max 0.783 _shelxl_version_number 2014-3 _shelx_res_file ; TITL REM Yadorkari-X generated CELL 0.71075 17.8482 21.5864 33.8915 90.0000 106.3140 90.0000 ZERR 4.0 0.0027 0.0028 0.0034 0.0000 0.0100 0.0000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z REM SPGR P21/c monoclinic SFAC Ni Au P S O C H Na UNIT 8 16 16 16 96 300 244 16 SIZE 0.12 0.10 0.05 TEMP -73.0 L.S. 20 FMAP 2 PLAN -200 ACTA CONF HTAB LIST 4 WPDB BOND $H SHEL 99999.000000 0.000000 HTAB C64 S3 HTAB C64 S3 HTAB C64 S3 HTAB C64 S3 WGHT 0.200000 FVAR 0.24555 AU1 2 0.285991 0.412570 0.816594 11.00000 0.04376 0.05158 = 0.04904 0.00028 0.01231 0.00116 AU2 2 0.133911 0.421766 0.835744 11.00000 0.04016 0.05907 = 0.05552 0.00034 0.01102 0.00026 NI1 1 0.299014 0.441813 0.930351 11.00000 0.04237 0.05036 = 0.04907 0.00298 0.01246 0.00212 S1 4 0.338114 0.476983 0.871669 11.00000 0.04311 0.04711 = 0.04892 0.00177 0.01121 0.00176 S2 4 0.183987 0.379464 0.900001 11.00000 0.05216 0.05566 = 0.06007 0.00897 0.01412 -0.00415 P1 3 0.229158 0.357927 0.758164 11.00000 0.04666 0.04957 = 0.04821 -0.00465 0.00290 0.00445 P2 3 0.075385 0.463220 0.772784 11.00000 0.03989 0.05655 = 0.05667 -0.00377 0.00911 0.00216 O1 5 0.384240 0.374432 0.939133 11.00000 0.06035 0.03648 = 0.06875 0.00562 -0.00413 0.00610 O2 5 0.506449 0.362774 0.929222 11.00000 0.02376 0.11406 = 0.05754 0.01441 0.01161 0.01242 O3 5 0.382543 0.501269 0.963630 11.00000 0.02196 0.08259 = 0.05084 0.00243 0.01037 -0.00416 O4 5 0.472544 0.577184 0.976996 11.00000 0.06002 0.02872 = 0.06211 -0.00461 0.00445 0.00325 O5 5 0.220046 0.510689 0.927840 11.00000 0.04401 0.05734 = 0.04852 -0.00294 0.01039 -0.00408 O6 5 0.100960 0.535143 0.931190 11.00000 0.07373 0.08517 = 0.19459 0.03404 0.08617 0.04494 O7 5 0.290452 0.409677 0.986588 11.00000 0.03489 0.06030 = 0.06366 0.01235 0.01827 -0.00297 O8 5 0.241268 0.375863 1.035962 11.00000 0.13182 0.08355 = 0.05802 0.00988 0.02060 -0.00841 C1 6 0.439160 0.451582 0.896771 11.00000 0.04971 AFIX 13 H1 7 0.467686 0.444774 0.875615 11.00000 -1.20000 AFIX 0 C2 6 0.445911 0.391837 0.924765 11.00000 0.05809 C3 6 0.479315 0.507034 0.927022 11.00000 0.04972 AFIX 23 H2 7 0.532020 0.493133 0.942899 11.00000 -1.20000 H3 7 0.486383 0.542400 0.909817 11.00000 -1.20000 AFIX 0 C4 6 0.438957 0.530021 0.956369 11.00000 0.04689 C5 6 0.136315 0.429768 0.931849 11.00000 0.05896 AFIX 13 H4 7 0.079167 0.426836 0.917665 11.00000 -1.20000 AFIX 0 C6 6 0.154239 0.493901 0.929866 11.00000 0.05813 C7 6 0.145396 0.401022 0.973621 11.00000 0.06015 C8 6 0.235783 0.395659 1.001566 11.00000 0.06288 AFIX 66 C9 6 0.297222 0.335038 0.731245 11.00000 0.06184 C10 6 0.370460 0.316888 0.755430 11.00000 0.05816 AFIX 43 H5 7 0.382336 0.318605 0.784545 11.00000 -1.20000 AFIX 65 C11 6 0.426321 0.296226 0.737014 11.00000 0.07487 AFIX 43 H6 7 0.476375 0.283821 0.753544 11.00000 -1.20000 AFIX 65 C12 6 0.408944 0.293714 0.694414 11.00000 0.06524 AFIX 43 H7 7 0.447123 0.279592 0.681828 11.00000 -1.20000 AFIX 65 C13 6 0.335707 0.311864 0.670229 11.00000 0.17518 AFIX 43 H8 7 0.323831 0.310146 0.641113 11.00000 -1.20000 AFIX 65 C14 6 0.279845 0.332526 0.688644 11.00000 0.07124 AFIX 43 H9 7 0.229790 0.344930 0.672114 11.00000 -1.20000 AFIX 0 C15 6 0.180256 0.285642 0.763559 11.00000 0.06187 C16 6 0.140281 0.249627 0.735897 11.00000 0.07185 AFIX 43 H10 7 0.132600 0.263606 0.708467 11.00000 -1.20000 AFIX 0 C17 6 0.108279 0.196500 0.739463 11.00000 0.08086 AFIX 43 H11 7 0.081862 0.172800 0.716072 11.00000 -1.20000 AFIX 0 C18 6 0.114808 0.175767 0.779984 11.00000 0.08862 AFIX 43 H12 7 0.091299 0.137667 0.783968 11.00000 -1.20000 AFIX 0 C19 6 0.159033 0.213680 0.817370 11.00000 0.08548 AFIX 43 H13 7 0.164722 0.201187 0.844935 11.00000 -1.20000 AFIX 0 C20 6 0.187712 0.264132 0.807729 11.00000 0.06831 AFIX 43 H14 7 0.215640 0.290118 0.829539 11.00000 -1.20000 AFIX 0 C21 6 0.150655 0.398232 0.719854 11.00000 0.05137 AFIX 23 H15 7 0.171212 0.438580 0.713681 11.00000 -1.20000 H16 7 0.137524 0.373577 0.694191 11.00000 -1.20000 AFIX 0 C22 6 0.077450 0.409901 0.731241 11.00000 0.05267 AFIX 23 H17 7 0.058672 0.369301 0.738183 11.00000 -1.20000 H18 7 0.038311 0.424876 0.706190 11.00000 -1.20000 AFIX 0 C23 6 -0.029945 0.483333 0.768745 11.00000 0.05655 C24 6 -0.081698 0.492411 0.729296 11.00000 0.06899 AFIX 43 H19 7 -0.067237 0.486794 0.704612 11.00000 -1.20000 AFIX 0 C25 6 -0.159124 0.511159 0.730140 11.00000 0.05799 AFIX 43 H20 7 -0.201787 0.506927 0.706123 11.00000 -1.20000 AFIX 0 C26 6 -0.170550 0.533380 0.762971 11.00000 0.07282 AFIX 43 H21 7 -0.215937 0.557386 0.761327 11.00000 -1.20000 AFIX 0 C27 6 -0.115816 0.522464 0.802011 11.00000 0.06741 AFIX 43 H22 7 -0.128810 0.529783 0.826938 11.00000 -1.20000 AFIX 0 C28 6 -0.044574 0.501218 0.801926 11.00000 0.05613 AFIX 43 H23 7 -0.004271 0.499488 0.827112 11.00000 -1.20000 AFIX 0 C29 6 0.119208 0.536083 0.762428 11.00000 0.05204 C30 6 0.175607 0.565664 0.794433 11.00000 0.07024 AFIX 43 H24 7 0.195947 0.547284 0.820744 11.00000 -1.20000 AFIX 0 C31 6 0.200505 0.626378 0.784333 11.00000 0.08047 AFIX 43 H25 7 0.237160 0.648964 0.805103 11.00000 -1.20000 AFIX 0 C32 6 0.174343 0.651156 0.747687 11.00000 0.07206 AFIX 43 H26 7 0.187703 0.692451 0.742711 11.00000 -1.20000 AFIX 0 C33 6 0.121978 0.612256 0.713197 11.00000 0.11158 AFIX 43 H27 7 0.112038 0.625084 0.685388 11.00000 -1.20000 AFIX 0 C34 6 0.092101 0.563178 0.721801 11.00000 0.08137 AFIX 43 H28 7 0.051291 0.543633 0.701435 11.00000 -1.20000 AFIX 0 AU3 2 0.455826 0.902650 0.835869 11.00000 0.04625 0.05395 = 0.05117 0.00294 0.01684 0.00183 AU4 2 0.284108 0.896896 0.818613 11.00000 0.04854 0.05288 = 0.05661 0.00177 0.01908 0.00093 NI2 1 0.373526 0.868131 0.929760 11.00000 0.06488 0.04865 = 0.04979 0.00427 0.01751 0.00935 S3 4 0.460681 0.835292 0.890035 11.00000 0.05572 0.05698 = 0.05126 0.00305 0.01750 0.00777 S4 4 0.282861 0.935061 0.882492 11.00000 0.06267 0.05402 = 0.05930 0.00595 0.01519 0.01314 P3 3 0.448606 0.960171 0.778228 11.00000 0.04725 0.04314 = 0.04978 -0.00099 0.01732 0.00025 P4 3 0.275572 0.858555 0.755335 11.00000 0.04634 0.04619 = 0.06354 -0.00174 0.01864 -0.00659 O9 5 0.456583 0.932604 0.954976 11.00000 0.05398 0.08111 = 0.08817 0.02537 0.03306 0.02911 O10 5 0.584525 0.953840 0.968277 11.00000 0.10370 0.05248 = 0.10829 0.01468 -0.01820 -0.04197 O11 5 0.434600 0.806839 0.973477 11.00000 0.07333 0.04557 = 0.06305 0.00160 0.02791 0.00441 O12 5 0.511597 0.722104 0.992935 11.00000 0.07607 0.04887 = 0.06831 0.01938 0.00228 0.00548 O13 5 0.286231 0.802459 0.909121 11.00000 0.04322 0.06321 = 0.06772 -0.00614 0.01679 -0.00127 O14 5 0.163369 0.784635 0.873693 11.00000 0.04860 0.08512 = 0.12721 0.04489 -0.02640 -0.02582 O15 5 0.317655 0.897057 0.971066 11.00000 0.06510 0.05182 = 0.07772 -0.01372 0.02880 0.01154 O16 5 0.224115 0.907658 1.005219 11.00000 0.11398 0.12733 = 0.06897 0.00191 0.04210 0.05523 C35 6 0.544498 0.862544 0.933789 11.00000 0.06475 AFIX 13 H29 7 0.590001 0.870044 0.922664 11.00000 -1.20000 AFIX 0 C36 6 0.528525 0.923885 0.954651 11.00000 0.07135 C37 6 0.565206 0.803826 0.964154 11.00000 0.06152 AFIX 23 H30 7 0.586119 0.770726 0.950012 11.00000 -1.20000 H31 7 0.607618 0.816144 0.988654 11.00000 -1.20000 AFIX 0 C38 6 0.501877 0.777435 0.978305 11.00000 0.05122 C39 6 0.200919 0.887734 0.892712 11.00000 0.05296 AFIX 13 H32 7 0.152527 0.897105 0.870166 11.00000 -1.20000 AFIX 0 C40 6 0.215573 0.821720 0.891181 11.00000 0.06371 C41 6 0.189362 0.911776 0.930623 11.00000 0.08062 C42 6 0.244943 0.898311 0.967454 11.00000 0.07610 C43 6 0.546197 0.974584 0.772895 11.00000 0.05342 C44 6 0.608706 0.979921 0.805485 11.00000 0.07442 AFIX 43 H33 7 0.604853 0.966807 0.831601 11.00000 -1.20000 AFIX 0 C45 6 0.676776 1.003165 0.802625 11.00000 0.09317 AFIX 43 H34 7 0.720453 1.003761 0.826357 11.00000 -1.20000 AFIX 0 C46 6 0.685583 1.028373 0.762616 11.00000 0.08594 AFIX 43 H35 7 0.731375 1.049225 0.760808 11.00000 -1.20000 AFIX 0 C47 6 0.633328 1.020543 0.734806 11.00000 0.05936 AFIX 43 H36 7 0.639264 1.033536 0.709072 11.00000 -1.20000 AFIX 0 C48 6 0.556082 0.992136 0.733881 11.00000 0.07470 AFIX 43 H37 7 0.516115 0.986148 0.708913 11.00000 -1.20000 AFIX 0 C49 6 0.402367 1.034677 0.776378 11.00000 0.04779 C50 6 0.373370 1.053941 0.806856 11.00000 0.05941 AFIX 43 H38 7 0.377686 1.026835 0.829469 11.00000 -1.20000 AFIX 0 C51 6 0.334805 1.115215 0.807449 11.00000 0.06817 AFIX 43 H39 7 0.314134 1.127482 0.829200 11.00000 -1.20000 AFIX 0 C52 6 0.331788 1.149330 0.776953 11.00000 0.06533 AFIX 43 H40 7 0.313566 1.190625 0.777278 11.00000 -1.20000 AFIX 0 C53 6 0.353169 1.130137 0.743801 11.00000 0.07209 AFIX 43 H41 7 0.341152 1.156339 0.720336 11.00000 -1.20000 AFIX 0 C54 6 0.392543 1.073298 0.741455 11.00000 0.05087 AFIX 43 H42 7 0.410554 1.062326 0.718546 11.00000 -1.20000 AFIX 0 C55 6 0.398769 0.917213 0.731378 11.00000 0.04683 AFIX 23 H43 7 0.411529 0.937715 0.707944 11.00000 -1.20000 H44 7 0.421703 0.875144 0.733789 11.00000 -1.20000 AFIX 0 C56 6 0.314091 0.910362 0.720749 11.00000 0.05149 AFIX 23 H45 7 0.295726 0.893987 0.692374 11.00000 -1.20000 H46 7 0.290822 0.952000 0.720716 11.00000 -1.20000 AFIX 0 C57 6 0.173183 0.840353 0.726803 11.00000 0.05491 C58 6 0.143451 0.853731 0.691858 11.00000 0.08056 AFIX 43 H47 7 0.175462 0.874759 0.678031 11.00000 -1.20000 AFIX 0 C59 6 0.061295 0.841088 0.667335 11.00000 0.09144 AFIX 43 H48 7 0.038234 0.854123 0.639820 11.00000 -1.20000 AFIX 0 C60 6 0.022827 0.806256 0.691822 11.00000 0.07904 AFIX 43 H49 7 -0.028465 0.791614 0.679071 11.00000 -1.20000 AFIX 0 C61 6 0.055695 0.792588 0.732902 11.00000 0.06013 AFIX 43 H50 7 0.028754 0.767189 0.747317 11.00000 -1.20000 AFIX 0 C62 6 0.124183 0.815097 0.751510 11.00000 0.08056 AFIX 43 H51 7 0.142390 0.815250 0.780680 11.00000 -1.20000 AFIX 0 C63 6 0.326423 0.783762 0.754842 11.00000 0.06030 C64 6 0.361182 0.755567 0.790172 11.00000 0.06164 AFIX 43 H52 7 0.357562 0.771243 0.815764 11.00000 -1.20000 AFIX 0 C65 6 0.406495 0.697646 0.787596 11.00000 0.07152 AFIX 43 H53 7 0.436817 0.676298 0.811211 11.00000 -1.20000 AFIX 0 C66 6 0.400681 0.679466 0.750647 11.00000 0.07545 AFIX 43 H54 7 0.424653 0.640544 0.749261 11.00000 -1.20000 AFIX 0 C67 6 0.369741 0.703013 0.716408 11.00000 0.07483 AFIX 43 H55 7 0.370614 0.683201 0.691512 11.00000 -1.20000 AFIX 0 C68 6 0.332603 0.762021 0.716839 11.00000 0.06185 AFIX 43 H56 7 0.313004 0.785394 0.692354 11.00000 -1.20000 AFIX 0 NA1 8 0.410249 0.658494 1.003569 11.00000 0.05823 0.05738 = 0.06214 0.01256 0.01791 0.01137 NA2 8 0.214825 0.617368 0.941273 11.00000 0.06131 0.05720 = 0.07285 0.00248 0.00936 0.01132 NA3 8 0.583434 0.634768 0.990567 11.00000 0.04398 0.06366 = 0.05755 0.01423 0.01190 -0.00240 NA4 8 0.432636 0.937423 1.019999 11.00000 0.09838 0.06466 = 0.06192 -0.00013 0.02898 -0.00785 O17 5 0.196131 0.707031 0.982166 11.00000 0.06391 0.20676 = 0.11845 -0.04192 0.02135 0.05155 C69 6 0.134046 0.748883 0.975101 11.00000 0.12027 AFIX 33 H57 7 0.144533 0.779501 0.997334 11.00000 -1.50000 H58 7 0.128225 0.770024 0.948820 11.00000 -1.50000 H59 7 0.085837 0.726477 0.974194 11.00000 -1.50000 AFIX 0 O18 5 0.320255 0.676110 0.931274 11.00000 0.11688 0.12292 = 0.03390 0.00628 0.01780 0.06405 C70 6 0.357638 0.666878 0.897930 11.00000 0.08163 AFIX 33 H60 7 0.399701 0.697184 0.900751 11.00000 -1.50000 H61 7 0.379258 0.624909 0.899668 11.00000 -1.50000 H62 7 0.318736 0.672423 0.871269 11.00000 -1.50000 AFIX 0 O19 5 0.312404 0.582103 1.003277 11.00000 0.05343 0.06786 = 0.05877 -0.01067 0.01118 -0.01756 C71 6 0.281860 0.558879 1.033667 11.00000 0.06461 AFIX 33 H63 7 0.242123 0.527614 1.021771 11.00000 -1.50000 H64 7 0.323764 0.539936 1.055422 11.00000 -1.50000 H65 7 0.258118 0.592682 1.045274 11.00000 -1.50000 AFIX 0 O20 5 0.546706 0.888571 1.055590 11.00000 0.09115 0.05617 = 0.12382 0.00907 0.00708 0.00658 C72 6 0.610179 0.914597 1.074867 11.00000 0.11160 AFIX 33 H66 7 0.649077 0.882925 1.087153 11.00000 -1.50000 H67 7 0.629325 0.939934 1.055744 11.00000 -1.50000 H68 7 0.601158 0.941034 1.096594 11.00000 -1.50000 AFIX 0 HKLF 4 REM REM R1 = 0.1771 for 18514 Fo > 4sig(Fo) and 0.2113 for all 28575 data REM 619 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Instructions for potential hydrogen bonds HTAB C64 S3 REM Highest difference peak 7.194, deepest hole -4.403, 1-sigma level 0.424 Q1 1 0.2311 0.4178 0.8213 11.00000 0.05 7.19 Q2 1 0.0781 0.4194 0.8398 11.00000 0.05 6.81 Q3 1 0.2263 0.8993 0.8213 11.00000 0.05 6.48 Q4 1 0.3999 0.8993 0.8397 11.00000 0.05 6.04 Q5 1 0.5167 0.9012 0.8324 11.00000 0.05 5.69 Q6 1 0.3397 0.8970 0.8135 11.00000 0.05 5.29 Q7 1 0.1913 0.4222 0.8306 11.00000 0.05 5.24 Q8 1 0.3472 0.4164 0.8145 11.00000 0.05 4.85 Q9 1 0.2430 0.7691 0.6814 11.00000 0.05 4.81 Q10 1 0.2403 0.2856 0.6812 11.00000 0.05 4.80 Q11 1 0.3389 0.7506 1.0141 11.00000 0.05 4.60 Q12 1 0.0682 0.7600 0.6631 11.00000 0.05 4.46 Q13 1 0.3914 0.2785 0.6627 11.00000 0.05 4.31 Q14 1 0.1475 0.6615 0.8773 11.00000 0.05 4.22 Q15 1 0.1887 0.7696 0.6867 11.00000 0.05 4.21 Q16 1 0.1826 0.2870 0.6821 11.00000 0.05 3.97 Q17 1 0.6117 0.6453 0.9295 11.00000 0.05 3.83 Q18 1 0.3369 0.2786 0.6670 11.00000 0.05 3.66 Q19 1 0.0143 0.7584 0.6646 11.00000 0.05 3.54 Q20 1 0.0687 0.4236 0.6631 11.00000 0.05 3.07 Q21 1 0.3842 1.0036 0.6451 11.00000 0.05 3.00 Q22 1 0.2866 0.9288 0.8136 11.00000 0.05 2.98 Q23 1 0.4073 0.8752 0.6256 11.00000 0.05 2.95 Q24 1 0.2510 0.8491 0.6196 11.00000 0.05 2.81 Q25 1 0.2835 0.4547 0.8172 11.00000 0.05 2.62 Q26 1 0.0716 0.6521 0.8543 11.00000 0.05 2.44 Q27 1 0.4578 0.9502 0.8357 11.00000 0.05 2.40 Q28 1 0.2403 0.9058 0.6823 11.00000 0.05 2.39 Q29 1 0.3217 0.8700 0.9338 11.00000 0.05 2.37 Q30 1 0.0528 1.0185 0.5869 11.00000 0.05 2.33 Q31 1 0.2845 0.3657 0.8168 11.00000 0.05 2.33 Q32 1 0.5714 0.7694 1.0794 11.00000 0.05 2.30 Q33 1 0.0141 0.4214 0.6655 11.00000 0.05 2.28 Q34 1 0.2407 0.4021 0.6824 11.00000 0.05 2.28 Q35 1 0.2425 0.4440 0.9330 11.00000 0.05 2.24 Q36 1 0.3576 0.9156 1.0682 11.00000 0.05 2.22 Q37 1 0.1863 0.9050 0.6864 11.00000 0.05 2.22 Q38 1 0.0020 0.3062 0.6442 11.00000 0.05 2.13 Q39 1 0.5906 0.6658 0.8882 11.00000 0.05 2.10 Q40 1 -0.0291 0.4903 0.6377 11.00000 0.05 2.08 Q41 1 -0.0947 1.0977 0.9755 11.00000 0.05 2.02 Q42 1 0.3061 1.0219 0.6320 11.00000 0.05 1.98 Q43 1 0.3437 0.7700 1.0481 11.00000 0.05 1.95 Q44 1 0.2726 1.0925 1.0209 11.00000 0.05 1.87 Q45 1 0.0216 0.3177 0.6228 11.00000 0.05 1.85 Q46 1 0.0916 0.3131 0.6376 11.00000 0.05 1.83 Q47 1 0.4588 0.8595 0.8359 11.00000 0.05 1.83 Q48 1 0.1364 0.9182 0.8385 11.00000 0.05 1.83 Q49 1 0.1168 0.9102 0.5805 11.00000 0.05 1.82 Q50 1 -0.0688 1.0846 0.9860 11.00000 0.05 1.81 Q51 1 -0.0196 1.1189 1.0068 11.00000 0.05 1.80 Q52 1 0.1297 0.3874 0.8355 11.00000 0.05 1.79 Q53 1 0.0009 0.4215 0.8374 11.00000 0.05 1.78 Q54 1 0.3406 0.8863 0.6658 11.00000 0.05 1.69 Q55 1 0.3884 0.9277 0.6593 11.00000 0.05 1.68 Q56 1 0.1850 0.3982 0.6833 11.00000 0.05 1.66 Q57 1 0.1189 0.4424 0.8010 11.00000 0.05 1.66 Q58 1 0.4096 0.3967 0.6647 11.00000 0.05 1.65 Q59 1 0.1384 0.7427 0.5710 11.00000 0.05 1.62 Q60 1 -0.0702 1.1117 1.0041 11.00000 0.05 1.61 Q61 1 0.4439 0.8680 0.9279 11.00000 0.05 1.61 Q62 1 0.4499 0.8306 0.6440 11.00000 0.05 1.60 Q63 1 -0.0783 0.4199 0.8350 11.00000 0.05 1.56 Q64 1 0.2121 1.1901 1.0720 11.00000 0.05 1.51 Q65 1 0.3571 0.4433 0.9276 11.00000 0.05 1.49 Q66 1 0.1409 0.4413 0.7859 11.00000 0.05 1.48 Q67 1 0.3928 0.8845 0.6637 11.00000 0.05 1.47 Q68 1 0.1858 0.2808 0.7794 11.00000 0.05 1.41 Q69 1 0.4091 0.7208 1.0057 11.00000 0.05 1.40 Q70 1 0.7225 0.7492 1.0366 11.00000 0.05 1.38 Q71 1 0.5240 0.9330 1.0048 11.00000 0.05 1.38 Q72 1 0.1361 0.2200 0.6279 11.00000 0.05 1.38 Q73 1 0.5676 0.7008 0.9909 11.00000 0.05 1.38 Q74 1 0.3828 0.8530 1.1330 11.00000 0.05 1.37 Q75 1 0.3006 0.9110 0.7780 11.00000 0.05 1.36 Q76 1 0.3586 0.4052 0.9891 11.00000 0.05 1.36 Q77 1 0.4059 0.8202 0.8504 11.00000 0.05 1.36 Q78 1 0.2684 0.3909 0.8540 11.00000 0.05 1.35 Q79 1 0.3404 0.4220 0.8733 11.00000 0.05 1.35 Q80 1 0.5516 0.4220 0.9883 11.00000 0.05 1.32 Q81 1 0.0784 0.7368 0.5754 11.00000 0.05 1.28 Q82 1 0.2869 0.8398 0.8193 11.00000 0.05 1.28 Q83 1 0.0979 0.4969 0.6224 11.00000 0.05 1.28 Q84 1 0.0677 0.8101 0.6854 11.00000 0.05 1.27 Q85 1 0.3292 0.4126 0.8667 11.00000 0.05 1.27 Q86 1 0.4790 0.7545 0.6404 11.00000 0.05 1.26 Q87 1 0.3110 0.9938 1.0878 11.00000 0.05 1.25 Q88 1 -0.0699 0.5465 0.6236 11.00000 0.05 1.25 Q89 1 0.2696 1.0698 1.0519 11.00000 0.05 1.24 Q90 1 0.1906 0.4352 0.6845 11.00000 0.05 1.24 Q91 1 0.4320 0.3619 0.7469 11.00000 0.05 1.23 Q92 1 0.6299 0.7733 1.0630 11.00000 0.05 1.23 Q93 1 0.0590 0.8072 0.6030 11.00000 0.05 1.20 Q94 1 0.1456 0.4985 0.6158 11.00000 0.05 1.20 Q95 1 0.0688 0.8857 0.5455 11.00000 0.05 1.20 Q96 1 0.3346 0.3925 0.6662 11.00000 0.05 1.18 Q97 1 0.1342 1.1269 0.5775 11.00000 0.05 1.18 Q98 1 0.4869 0.6979 0.9405 11.00000 0.05 1.18 Q99 1 0.1881 0.6484 0.6143 11.00000 0.05 1.18 Q100 1 0.4212 0.9189 0.7986 11.00000 0.05 1.17 Q101 1 0.2352 0.8287 0.7323 11.00000 0.05 1.17 Q102 1 0.3144 0.6601 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102.84 10 -12 -20 545.45 118.66 -10 -12 20 528.89 105.65 10 12 -19 62.47 40.09 10 -12 -19 136.63 47.95 -10 -12 19 129.01 41.51 10 12 -18 174.26 42.43 10 -12 -18 77.68 73.83 -10 -12 18 91.69 69.17 10 12 -17 11.81 33.30 10 -12 -17 166.41 38.34 -10 -12 17 1.22 36.33 10 12 -16 862.16 129.79 10 -12 -16 489.85 96.09 -10 -12 16 564.34 142.66 10 12 -15 -61.41 40.03 10 -12 -15 112.01 54.10 10 12 -14 845.53 132.61 10 -12 -14 554.59 135.39 -10 -12 14 866.98 176.34 10 12 -13 217.60 53.35 10 -12 -13 289.01 69.31 -10 -12 13 39.34 51.10 10 12 -12 155.39 49.26 10 -12 -12 144.40 38.28 -10 -12 12 114.37 60.24 10 12 -11 256.94 55.69 10 -12 -11 220.58 74.06 10 12 -10 401.55 66.92 10 -12 -10 405.61 59.73 10 12 -9 420.41 59.22 10 -12 -9 205.72 84.29 10 12 -8 13.32 26.51 -10 12 8 137.52 34.66 10 -12 -8 -17.03 27.31 10 12 -7 85.83 26.89 -10 12 7 85.78 57.73 -10 -12 7 36.83 22.39 10 12 -6 18.18 22.36 -10 12 6 70.29 34.20 -10 -12 6 8.33 17.96 10 12 -5 1672.40 136.63 -10 12 5 1642.01 260.40 -10 -12 5 1037.51 115.30 10 12 -4 97.43 19.53 -10 12 4 24.24 15.62 -10 12 4 3.32 53.68 10 -12 -4 39.98 19.30 -10 -12 4 87.98 16.17 10 12 -3 654.44 26.40 10 12 -3 757.27 60.19 -10 12 3 754.83 88.58 -10 -12 3 475.03 43.40 10 -12 -3 376.83 77.75 10 12 -2 200.13 16.10 -10 12 2 229.60 69.01 -10 12 2 48.70 27.34 10 -12 -2 103.00 32.34 -10 12 1 262.67 52.31 10 12 -1 467.86 62.36 -10 12 1 208.65 43.11 10 -12 -1 232.01 46.83 -10 12 0 181.62 39.64 -10 12 0 94.60 31.94 10 -12 0 110.66 37.20 -10 12 -1 25.43 53.44 10 -12 1 81.13 33.82 -10 12 -2 -63.27 26.95 10 12 2 111.42 33.96 10 -12 2 4.00 31.89 10 12 3 2216.89 334.10 -10 12 -3 2364.25 301.29 10 -12 3 2048.54 361.70 10 12 4 681.03 189.59 -10 12 -4 623.28 147.94 10 -12 4 698.29 129.00 -10 12 -5 696.90 96.01 10 12 5 634.20 116.30 10 -12 5 641.05 127.51 10 12 6 214.36 52.44 -10 12 -6 120.03 43.02 10 -12 6 93.40 64.74 -10 12 -7 12.94 51.88 10 12 7 51.53 62.58 10 -12 7 54.44 49.65 -10 12 -8 1.77 27.78 10 12 8 -11.91 35.17 10 -12 8 -5.98 47.43 -10 12 -9 1825.00 308.10 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77.80 77.37 10 -16 -31 -65.68 57.23 -10 -16 31 32.66 44.88 10 16 -30 260.35 90.96 10 -16 -30 312.87 102.21 -10 -16 30 189.77 128.34 10 16 -29 90.74 59.40 10 -16 -29 140.79 69.99 -10 -16 29 -0.35 89.92 10 16 -28 437.81 94.19 10 -16 -28 360.58 170.99 -10 -16 28 224.09 83.23 10 16 -27 104.92 90.91 -10 -16 27 70.31 52.28 10 16 -26 59.51 81.71 10 -16 -26 84.56 54.19 -10 -16 26 -15.49 44.41 10 16 -25 -40.76 86.26 10 -16 -25 -51.46 55.40 -10 -16 25 -117.13 74.34 10 16 -24 28.07 45.65 10 -16 -24 47.32 48.17 -10 -16 24 -28.91 64.02 10 16 -23 62.95 49.91 10 -16 -23 184.07 84.73 -10 -16 23 3.86 45.55 10 16 -22 696.67 184.37 10 -16 -22 596.75 119.82 -10 -16 22 441.25 157.39 10 16 -21 151.14 107.63 10 -16 -21 294.66 72.02 -10 -16 21 39.17 101.73 10 16 -20 109.16 72.76 10 -16 -20 17.28 75.22 -10 -16 20 57.88 45.72 10 16 -19 41.41 60.94 10 -16 -19 2.73 40.54 -10 -16 19 33.81 60.81 10 16 -18 61.57 41.57 10 -16 -18 49.11 43.57 -10 -16 18 84.90 64.31 10 16 -17 64.64 36.25 10 -16 -17 -64.65 62.06 -10 -16 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419.28 10 -16 4 1566.34 206.73 -10 16 -5 26.73 82.05 10 16 5 213.59 59.72 10 -16 5 128.43 47.78 -10 16 -6 49.86 38.31 10 16 6 57.75 73.05 10 -16 6 28.60 41.86 -10 16 -7 202.50 57.00 10 16 7 213.69 65.13 10 -16 7 185.02 46.38 10 16 8 255.06 112.90 -10 16 -8 220.42 94.46 10 -16 8 164.56 81.67 -10 16 -9 56.23 46.50 10 16 9 227.56 88.70 10 -16 9 64.74 69.46 -10 16 -10 1018.58 238.18 10 16 10 963.15 185.36 10 -16 10 998.76 255.27 -10 16 -11 -19.96 41.79 10 16 11 140.20 79.94 10 -16 11 78.88 65.64 -10 16 -12 261.80 116.05 10 16 12 289.94 88.63 10 -16 12 269.91 77.58 -10 16 -13 28.07 46.90 10 16 13 61.33 84.73 10 -16 13 97.44 49.94 -10 16 -14 28.86 77.53 10 16 14 63.68 53.61 10 -16 14 87.58 52.09 -10 16 -15 187.92 62.83 10 16 15 215.98 119.14 10 -16 15 172.60 72.18 -10 16 -16 473.05 158.97 10 16 16 758.40 125.25 10 -16 16 239.69 119.29 -10 16 -17 23.72 44.99 10 16 17 106.20 54.14 10 -16 17 -13.49 52.25 -10 16 -18 338.09 129.58 10 16 18 413.86 150.51 10 -16 18 196.08 96.06 -10 16 -19 35.17 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186.29 11 -11 15 244.41 175.72 -11 11 -16 185.26 52.21 11 11 16 217.47 72.38 11 -11 16 83.14 67.59 -11 11 -17 -54.25 59.63 11 11 17 14.42 82.51 11 -11 17 -40.13 50.01 -11 11 -18 74.22 38.94 11 11 18 25.45 54.25 11 -11 18 21.65 55.02 11 11 19 674.09 199.80 -11 11 -19 542.01 99.01 11 -11 19 270.70 206.22 -11 11 -20 9.09 59.60 11 11 20 4.02 49.10 11 -11 20 40.73 79.51 -11 11 -21 265.71 63.70 11 11 21 279.77 137.60 11 -11 21 140.24 89.48 11 11 22 44.71 53.92 -11 11 -22 2.29 64.52 11 -11 22 22.10 55.82 -11 11 -23 -56.22 38.87 11 11 23 40.01 87.48 11 -11 23 19.44 55.68 11 11 24 100.10 71.31 -11 11 -24 99.47 80.72 11 11 25 157.91 85.58 -11 11 -25 195.52 59.94 11 11 26 180.40 116.04 -11 11 -26 78.39 83.57 -11 11 -27 126.47 58.84 11 11 27 237.95 79.22 11 -11 27 76.94 79.45 11 12 -38 53.31 82.12 11 -12 -38 46.47 69.64 -11 -12 38 13.08 50.89 11 12 -37 -4.25 45.50 11 -12 -37 18.36 65.21 -11 -12 37 -0.16 47.19 11 12 -36 78.14 44.40 11 -12 -36 -63.54 62.80 -11 -12 36 -52.36 45.31 11 12 -35 116.83 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11 -12 -21 148.54 46.48 -11 -12 21 -23.58 63.66 11 12 -20 61.15 63.43 11 -12 -20 78.12 45.08 -11 -12 20 78.25 64.66 11 12 -19 162.23 86.93 -11 -12 19 322.28 66.41 11 12 -18 617.24 90.01 11 -12 -18 608.36 107.73 -11 -12 18 503.40 148.56 11 12 -17 -1.04 40.10 -11 -12 17 428.80 60.78 11 12 -16 896.61 116.01 11 -12 -16 1067.99 209.43 -11 -12 16 599.50 206.07 11 12 -15 620.97 93.34 11 -12 -15 400.23 73.81 -11 -12 15 271.77 72.59 11 12 -14 498.88 90.89 11 -12 -14 444.04 114.53 -11 -12 14 349.01 69.95 11 12 -13 169.76 119.71 11 -12 -13 1627.81 137.40 11 12 -12 1954.53 259.36 11 -12 -12 1579.28 302.31 11 12 -11 -32.50 49.74 11 -12 -11 637.59 63.95 11 12 -10 402.17 67.14 11 -12 -10 447.71 104.46 11 12 -9 1120.98 119.12 11 -12 -9 751.05 125.08 11 12 -8 268.66 55.81 -11 12 8 519.02 74.43 11 12 -7 3046.41 310.38 -11 12 7 2279.97 354.69 11 12 -6 56.24 20.81 -11 12 6 120.80 56.84 11 -12 -6 20.99 16.76 -11 12 5 629.98 62.00 11 -12 -5 59.48 33.35 11 12 -4 1265.32 90.51 -11 12 4 1315.77 267.07 -11 12 3 669.54 96.29 11 12 -3 594.62 35.78 11 -12 -3 524.81 95.47 -11 12 2 461.85 75.16 11 12 -2 609.41 93.05 11 -12 -2 303.04 68.50 -11 12 1 1612.71 251.69 11 -12 -1 1139.59 198.28 -11 12 0 395.76 57.24 11 -12 0 73.03 54.19 11 12 1 2109.93 348.63 -11 12 -1 2275.07 400.28 11 -12 1 1910.49 329.04 -11 12 -2 116.00 65.78 11 -12 2 108.46 51.11 -11 12 -3 29.79 35.06 11 -12 3 62.09 45.13 11 12 4 933.16 145.31 -11 12 -4 870.11 170.03 11 -12 4 523.37 151.80 11 12 5 2336.40 544.81 -11 12 -5 2614.99 453.11 11 -12 5 2294.35 461.59 -11 12 -6 280.28 54.87 11 12 6 171.03 72.84 11 -12 6 131.79 78.77 -11 12 -7 833.14 167.75 11 12 7 806.49 221.95 11 -12 7 725.87 172.94 -11 12 -8 42.72 33.83 11 12 8 25.50 70.84 11 -12 8 14.31 55.71 11 12 9 52.08 45.20 -11 12 -9 30.12 35.09 11 -12 9 57.40 37.63 11 12 10 -15.03 69.93 -11 12 -10 29.90 54.61 11 -12 10 28.69 37.52 -11 12 -11 1745.55 225.45 11 12 11 1713.76 287.27 11 -12 11 1295.63 262.73 -11 12 -12 96.99 62.17 11 12 12 73.55 78.72 11 -12 12 11.43 45.93 -11 12 -13 1508.49 203.68 11 12 13 1328.92 247.01 11 -12 13 949.51 338.01 11 12 14 165.63 103.82 -11 12 -14 153.49 48.72 11 -12 14 71.82 99.14 -11 12 -15 74.16 61.22 11 12 15 28.66 50.30 11 -12 15 42.10 76.82 -11 12 -16 8.39 33.97 11 12 16 1.48 45.41 11 -12 16 26.74 69.77 -11 12 -17 249.01 89.82 11 12 17 255.78 74.74 11 -12 17 71.71 71.17 -11 12 -18 44.40 36.91 11 12 18 5.03 47.78 11 -12 18 -4.76 49.01 11 12 19 347.94 122.30 -11 12 -19 214.90 94.68 11 -12 19 91.81 80.74 -11 12 -20 35.87 42.67 11 12 20 44.25 57.01 11 -12 20 122.61 94.60 11 12 21 214.40 79.81 -11 12 -21 145.37 99.32 -11 12 -22 37.87 43.81 11 12 22 14.58 96.38 11 -12 22 189.61 97.61 -11 12 -23 67.10 70.44 11 12 23 -2.79 57.76 11 -12 23 74.86 58.63 -11 12 -24 -45.12 36.97 11 12 24 93.08 83.46 11 -12 24 36.52 52.03 -11 12 -25 221.81 80.16 11 12 25 87.45 68.90 11 -12 25 -10.54 69.16 11 12 26 77.19 85.57 -11 12 -26 -19.31 36.76 11 13 -37 -24.91 46.70 11 -13 -37 -121.92 108.38 -11 -13 37 78.61 50.57 11 13 -36 57.70 52.82 11 -13 -36 43.18 115.77 -11 -13 36 45.96 88.03 11 13 -35 -13.82 71.36 11 -13 -35 -47.15 95.30 -11 -13 35 44.51 71.99 11 13 -34 124.09 87.27 11 -13 -34 -11.11 68.80 -11 -13 34 48.27 82.42 11 13 -33 137.51 100.21 11 -13 -33 114.51 79.23 -11 -13 33 73.74 96.58 11 13 -32 64.43 65.33 11 -13 -32 301.54 85.37 -11 -13 32 109.64 65.03 11 13 -31 -47.59 47.33 11 -13 -31 176.07 58.72 -11 -13 31 -24.85 44.48 11 13 -30 9.52 47.30 11 -13 -30 102.19 98.20 -11 -13 30 41.98 44.95 11 13 -29 169.53 121.58 11 -13 -29 255.62 153.41 -11 -13 29 263.25 108.30 11 13 -28 49.28 79.23 11 -13 -28 49.67 103.33 -11 -13 28 76.34 75.08 11 13 -27 483.79 147.20 11 -13 -27 393.82 109.70 -11 -13 27 303.12 81.31 11 13 -26 221.31 98.30 11 -13 -26 175.21 74.07 -11 -13 26 128.92 55.27 11 13 -25 462.43 92.35 11 -13 -25 341.71 175.24 -11 -13 25 339.73 130.10 11 13 -24 119.53 52.21 11 -13 -24 230.95 99.01 -11 -13 24 47.60 77.21 11 13 -23 -3.90 38.78 11 -13 -23 -55.61 43.82 -11 -13 23 -38.73 36.03 11 13 -22 199.83 55.03 11 -13 -22 183.16 63.36 -11 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116.30 -11 -14 35 45.61 54.01 11 14 -34 179.34 64.37 11 -14 -34 181.05 135.63 -11 -14 34 41.98 62.84 11 14 -33 68.87 54.92 11 -14 -33 222.32 121.82 -11 -14 33 26.07 54.54 11 14 -32 76.30 56.67 11 -14 -32 127.96 122.24 -11 -14 32 75.51 56.42 11 14 -31 262.03 137.20 11 -14 -31 376.06 109.35 -11 -14 31 168.11 124.34 11 14 -30 38.71 72.12 11 -14 -30 -20.97 57.38 -11 -14 30 10.24 66.48 11 14 -29 50.85 75.18 11 -14 -29 37.99 56.55 -11 -14 29 -27.99 69.35 11 14 -28 92.71 53.86 -11 -14 28 58.34 49.56 11 14 -27 139.05 59.57 -11 -14 27 127.43 54.15 11 14 -26 -27.44 41.08 11 -14 -26 28.56 49.14 -11 -14 26 77.81 61.89 11 14 -25 317.00 88.81 11 -14 -25 379.38 104.52 -11 -14 25 380.77 128.13 11 14 -24 21.37 69.48 11 -14 -24 189.66 84.73 -11 -14 24 -8.65 44.43 11 14 -23 153.03 90.80 11 -14 -23 205.04 110.57 -11 -14 23 143.90 59.20 11 14 -22 8.31 59.34 11 -14 -22 -11.29 43.05 -11 -14 22 -35.06 60.03 11 14 -21 19.60 54.85 11 -14 -21 27.25 38.30 -11 -14 21 -24.16 33.82 11 14 -20 -6.10 66.35 11 -14 -20 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87.71 63.05 12 6 -40 36.66 85.61 12 -6 -40 67.99 94.34 -12 -6 40 12.95 54.96 12 6 -39 59.99 95.71 12 -6 -39 -8.56 106.33 -12 -6 39 100.10 60.24 12 6 -38 68.35 82.65 12 -6 -38 94.11 94.01 -12 -6 38 -86.07 82.59 12 6 -37 18.58 54.45 12 -6 -37 91.15 104.11 -12 -6 37 137.57 90.71 12 6 -36 31.64 51.42 12 -6 -36 38.94 98.19 -12 -6 36 54.45 82.80 12 6 -35 87.13 57.42 12 -6 -35 91.99 68.25 -12 -6 35 77.68 89.11 -12 6 34 26.06 58.53 12 6 -34 34.31 45.72 12 -6 -34 -21.44 55.18 -12 -6 34 27.46 42.94 12 6 -33 7.10 43.28 -12 6 33 52.14 54.10 12 -6 -33 10.65 52.40 -12 -6 33 2.22 40.09 12 6 -32 -6.07 39.75 -12 6 32 13.95 29.36 12 -6 -32 -33.05 49.88 -12 -6 32 13.61 36.48 12 6 -31 -19.54 41.93 -12 6 31 52.54 50.26 12 -6 -31 44.71 54.29 -12 -6 31 80.68 63.92 12 6 -30 118.04 54.53 -12 6 30 111.06 64.78 12 -6 -30 122.94 67.98 -12 -6 30 142.18 82.54 -12 6 29 42.44 34.36 12 6 -29 29.73 47.02 12 -6 -29 105.24 97.78 -12 -6 29 163.73 45.33 -12 6 28 169.99 69.13 12 6 -28 223.14 64.53 12 -6 -28 190.25 126.37 -12 -6 28 279.77 58.95 -12 6 27 51.53 49.61 12 6 -27 76.19 46.36 12 -6 -27 106.76 60.32 -12 -6 27 152.92 42.21 -12 6 26 428.41 93.57 12 6 -26 513.41 90.68 12 -6 -26 563.72 113.35 -12 -6 26 483.21 125.29 -12 6 25 165.61 51.77 12 -6 -25 432.63 95.06 -12 -6 25 557.57 71.20 -12 6 24 1114.96 181.22 12 6 -24 911.19 121.64 12 -6 -24 857.42 225.82 -12 -6 24 624.56 104.87 12 6 -23 63.72 35.65 -12 6 23 75.76 48.87 12 -6 -23 8.55 73.49 -12 -6 23 39.89 51.75 12 6 -22 182.10 59.30 -12 6 22 344.34 48.12 12 -6 -22 284.24 76.26 -12 -6 22 327.89 53.18 -12 6 21 994.52 136.02 12 6 -21 120.67 164.31 12 -6 -21 847.77 144.81 -12 -6 21 975.96 160.00 12 6 -20 3627.87 617.08 -12 6 20 3853.99 533.55 12 -6 -20 3328.87 673.84 -12 -6 20 2852.77 415.98 12 6 -19 615.14 240.63 12 -6 -19 1255.43 264.13 12 -6 -19 2007.22 250.17 -12 -6 19 2351.57 229.36 12 6 -18 3413.05 415.07 12 -6 -18 2540.25 430.94 12 -6 -18 3303.64 578.54 -12 -6 18 2777.72 468.51 12 6 -17 48.46 29.91 12 -6 -17 64.62 36.30 12 -6 -17 72.49 21.46 -12 -6 17 138.14 31.99 12 6 -16 -22.13 58.87 12 -6 -16 249.79 29.63 12 -6 -16 160.81 47.28 -12 -6 16 292.70 66.11 12 6 -15 612.18 161.17 12 -6 -15 1457.02 120.69 12 -6 -15 806.61 92.48 12 -6 -15 1867.00 226.69 -12 -6 15 1627.07 156.48 12 6 -14 4195.03 527.56 12 -6 -14 3995.41 489.94 12 -6 -14 3576.58 547.89 12 -6 -14 3361.39 540.07 12 -6 -13 5577.56 920.44 12 -6 -13 4410.07 723.53 12 -6 -13 6260.07 926.77 12 6 -12 6945.03 1017.81 12 -6 -12 5558.84 726.65 12 -6 -12 4852.83 953.11 12 -6 -12 5290.15 968.57 12 6 -11 804.74 100.10 12 -6 -11 965.99 75.36 12 -6 -11 830.23 95.85 12 -6 -11 757.58 102.85 12 6 -10 293.96 43.13 12 -6 -10 217.07 66.37 12 -6 -10 351.07 52.36 12 6 -9 371.06 39.72 -12 -6 9 143.58 42.13 12 6 -8 7289.67 954.69 12 -6 -8 6146.20 902.07 12 -6 -8 5770.14 878.95 12 -6 -8 6168.43 960.65 -12 -6 8 5585.53 958.40 12 -6 -7 3997.70 606.72 12 -6 -7 7433.54 978.53 12 6 -6 8979.29 1536.08 12 -6 -6 9282.60 1923.69 12 -6 -6 9830.04 2163.33 -12 -6 6 9982.37 2008.20 12 -6 -5 1952.78 211.45 12 -6 -5 1934.61 259.86 12 6 -4 1999.46 149.79 -12 6 4 2676.26 343.96 12 -6 -4 2894.92 342.53 -12 -6 4 2703.87 250.69 12 6 -3 116.29 12.70 12 -6 -3 164.29 33.88 -12 -6 3 112.52 16.27 -12 6 2 1171.57 154.80 -12 -6 2 1031.39 50.84 12 -6 -2 1053.19 157.85 -12 6 1 2420.35 233.22 12 -6 -1 1372.43 286.64 12 6 0 6594.46 1745.00 -12 6 0 7867.05 1461.96 12 -6 0 9377.86 1721.49 -12 6 -1 3018.72 281.73 12 6 1 1770.25 328.90 12 -6 1 1817.52 368.70 -12 6 -2 2382.62 267.20 12 6 2 1810.06 500.00 12 -6 2 2880.54 343.58 12 6 3 474.28 94.66 -12 6 -3 562.28 93.42 12 -6 3 751.84 116.30 -12 6 -4 196.75 53.07 12 6 4 116.49 86.28 12 -6 4 232.79 44.41 12 6 5 444.41 75.07 12 -6 5 102.99 102.41 -12 6 -6 3880.53 616.53 12 6 6 3302.89 650.99 12 -6 6 4262.23 643.35 -12 6 -7 1455.90 162.63 12 6 7 641.98 250.49 12 -6 7 602.41 215.84 12 6 8 1099.02 207.78 -12 6 -8 1237.46 141.64 12 -6 8 1286.58 258.56 -12 6 -9 421.09 51.58 12 6 9 363.51 131.51 12 -6 9 361.27 78.32 -12 6 -10 81.14 41.25 12 6 10 -18.63 43.46 12 -6 10 100.73 63.07 12 6 11 66.91 55.53 -12 6 -11 279.43 51.97 12 -6 11 15.38 51.05 12 6 12 1084.69 276.46 -12 6 -12 1097.67 175.87 12 -6 12 1147.22 260.52 12 6 13 395.79 96.45 -12 6 -13 448.41 61.34 12 -6 13 311.31 145.62 12 6 14 181.08 104.54 -12 6 -14 172.60 62.32 12 -6 14 181.56 65.51 -12 6 -15 196.41 64.89 12 6 15 209.59 69.13 12 -6 15 132.54 112.14 12 6 16 199.30 135.65 -12 6 -16 309.63 54.75 12 -6 16 300.66 130.01 -12 6 -17 207.31 79.62 12 6 17 269.13 79.37 12 -6 17 230.06 82.02 -12 6 -18 70.59 52.49 12 6 18 40.80 87.56 12 -6 18 39.64 53.78 -12 6 -19 -3.89 30.90 12 6 19 92.00 49.64 12 -6 19 79.59 83.86 -12 6 -20 -15.91 48.35 12 6 20 -16.01 47.92 12 -6 20 25.25 48.18 -12 6 -21 90.73 37.29 12 6 21 112.00 97.03 12 -6 21 -47.41 60.21 -12 6 -22 70.58 64.04 12 6 22 18.23 60.25 12 -6 22 118.72 98.17 -12 6 -23 55.56 38.58 12 6 23 41.07 98.07 12 -6 23 12.39 99.07 -12 6 -24 76.10 72.49 12 6 24 98.71 66.05 12 -6 24 49.67 68.99 -12 6 -25 51.63 66.17 12 6 25 -11.80 101.17 12 -6 25 98.34 106.03 -12 6 -26 114.80 88.05 12 6 26 193.50 128.19 12 -6 26 172.02 126.19 12 6 27 42.62 54.12 12 -6 27 -26.96 55.66 12 6 28 115.80 106.16 12 -6 28 26.72 65.71 12 7 -40 22.63 50.33 12 -7 -40 20.47 61.10 -12 -7 40 52.20 88.58 12 7 -39 41.28 51.92 12 -7 -39 35.43 65.20 -12 -7 39 42.00 88.66 12 7 -38 14.55 44.29 12 -7 -38 18.63 55.72 -12 -7 38 -68.95 76.29 12 7 -37 45.25 45.65 12 -7 -37 -55.90 57.55 -12 -7 37 43.00 78.29 12 7 -36 -21.31 81.67 12 -7 -36 -51.16 105.04 -12 -7 36 152.12 82.95 12 7 -35 -45.92 85.23 12 -7 -35 46.42 106.07 -12 -7 35 89.98 51.34 12 7 -34 68.11 76.86 12 -7 -34 -40.85 98.23 -12 -7 34 37.11 44.62 12 7 -33 -96.88 75.99 12 -7 -33 26.37 92.60 -12 -7 33 61.95 42.56 12 7 -32 49.74 82.33 12 -7 -32 69.09 103.68 -12 -7 32 84.07 75.91 -12 7 31 17.73 45.15 12 7 -31 -39.16 66.46 12 -7 -31 9.48 50.46 -12 -7 31 -42.44 59.32 -12 7 30 25.30 27.29 12 7 -30 20.04 66.97 12 -7 -30 -7.00 50.90 -12 -7 30 10.58 60.47 -12 7 29 397.21 88.63 12 7 -29 459.10 129.59 12 -7 -29 324.07 103.61 -12 -7 29 294.47 72.54 -12 7 28 268.64 81.35 12 7 -28 413.45 82.95 12 -7 -28 405.29 99.41 -12 -7 28 325.33 71.37 -12 7 27 77.32 63.27 12 7 -27 13.74 41.52 12 -7 -27 18.93 85.43 -12 -7 27 98.83 59.49 -12 7 26 74.98 73.84 12 7 -26 162.05 50.94 12 -7 -26 204.93 104.55 -12 -7 26 150.22 74.26 12 7 -25 194.38 97.64 -12 7 25 301.61 84.76 ; #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Au1 Au 0.28599(5) 0.41257(5) 0.81659(3) 0.0483(3) Uani 1 1 d . . Au2 Au 0.13391(5) 0.42177(5) 0.83574(3) 0.0521(3) Uani 1 1 d . . Ni1 Ni 0.29901(17) 0.44181(15) 0.93035(10) 0.0473(7) Uani 1 1 d . . S1 S 0.3381(3) 0.4770(3) 0.87167(18) 0.0467(13) Uani 1 1 d . . S2 S 0.1840(4) 0.3795(3) 0.9000(2) 0.0563(15) Uani 1 1 d . . P1 P 0.2292(4) 0.3579(3) 0.7582(2) 0.0503(15) Uani 1 1 d . . P2 P 0.0754(4) 0.4632(3) 0.7728(2) 0.0519(15) Uani 1 1 d . . O1 O 0.3842(10) 0.3744(8) 0.9391(6) 0.060(5) Uani 1 1 d . . O2 O 0.5064(8) 0.3628(11) 0.9292(6) 0.065(5) Uani 1 1 d . . O3 O 0.3825(8) 0.5013(9) 0.9636(5) 0.052(4) Uani 1 1 d . . O4 O 0.4725(10) 0.5772(7) 0.9770(6) 0.053(4) Uani 1 1 d . . O5 O 0.2200(9) 0.5107(8) 0.9278(5) 0.050(4) Uani 1 1 d . . O6 O 0.1010(13) 0.5351(11) 0.9312(10) 0.108(10) Uani 1 1 d . . O7 O 0.2905(9) 0.4097(8) 0.9866(6) 0.052(4) Uani 1 1 d . . O8 O 0.2413(16) 0.3759(12) 1.0360(7) 0.092(7) Uani 1 1 d . . C1 C 0.4392(14) 0.4516(11) 0.8968(8) 0.050(5) Uiso 1 1 d . . H1 H 0.4677 0.4448 0.8756 0.060 Uiso 1 1 calc R U C2 C 0.4459(16) 0.3918(13) 0.9248(9) 0.058(6) Uiso 1 1 d . . C3 C 0.4793(14) 0.5070(12) 0.9270(8) 0.050(5) Uiso 1 1 d . . H2 H 0.5320 0.4931 0.9429 0.060 Uiso 1 1 calc R U H3 H 0.4864 0.5424 0.9098 0.060 Uiso 1 1 calc R U C4 C 0.4390(13) 0.5300(11) 0.9564(7) 0.047(5) Uiso 1 1 d . . C5 C 0.1363(17) 0.4298(13) 0.9318(9) 0.059(6) Uiso 1 1 d . . H4 H 0.0792 0.4268 0.9177 0.071 Uiso 1 1 calc R U C6 C 0.1542(16) 0.4939(13) 0.9299(8) 0.058(6) Uiso 1 1 d . . C7 C 0.1454(16) 0.4010(13) 0.9736(9) 0.060(7) Uiso 1 1 d . . C8 C 0.2358(17) 0.3957(14) 1.0016(9) 0.063(7) Uiso 1 1 d . . C9 C 0.2972(9) 0.3350(9) 0.7312(6) 0.062(7) Uiso 1 1 d G . C10 C 0.3705(10) 0.3169(10) 0.7554(4) 0.058(6) Uiso 1 1 d G . H5 H 0.3823 0.3186 0.7845 0.070 Uiso 1 1 calc R U C11 C 0.4263(8) 0.2962(9) 0.7370(6) 0.075(8) Uiso 1 1 d G . H6 H 0.4764 0.2838 0.7535 0.090 Uiso 1 1 calc R U C12 C 0.4089(11) 0.2937(10) 0.6944(6) 0.065(7) Uiso 1 1 d G . H7 H 0.4471 0.2796 0.6818 0.078 Uiso 1 1 calc R U C13 C 0.3357(13) 0.3119(12) 0.6702(4) 0.18(2) Uiso 1 1 d G . H8 H 0.3238 0.3101 0.6411 0.210 Uiso 1 1 calc R U C14 C 0.2798(9) 0.3325(11) 0.6886(5) 0.071(8) Uiso 1 1 d G . H9 H 0.2298 0.3449 0.6721 0.085 Uiso 1 1 calc R U C15 C 0.1803(16) 0.2856(14) 0.7636(9) 0.062(7) Uiso 1 1 d . . C16 C 0.1403(17) 0.2496(15) 0.7359(10) 0.072(8) Uiso 1 1 d . . H10 H 0.1326 0.2636 0.7085 0.086 Uiso 1 1 calc R U C17 C 0.1083(19) 0.1965(16) 0.7395(11) 0.081(9) Uiso 1 1 d . . H11 H 0.0819 0.1728 0.7161 0.097 Uiso 1 1 calc R U C18 C 0.115(2) 0.1758(19) 0.7800(11) 0.089(10) Uiso 1 1 d . . H12 H 0.0913 0.1377 0.7840 0.106 Uiso 1 1 calc R U C19 C 0.159(2) 0.2137(17) 0.8174(12) 0.085(10) Uiso 1 1 d . . H13 H 0.1647 0.2012 0.8449 0.103 Uiso 1 1 calc R U C20 C 0.1877(17) 0.2641(14) 0.8077(10) 0.068(7) Uiso 1 1 d . . H14 H 0.2156 0.2901 0.8295 0.082 Uiso 1 1 calc R U C21 C 0.1507(14) 0.3982(12) 0.7199(8) 0.051(6) Uiso 1 1 d . . H15 H 0.1712 0.4386 0.7137 0.062 Uiso 1 1 calc R U H16 H 0.1375 0.3736 0.6942 0.062 Uiso 1 1 calc R U C22 C 0.0775(15) 0.4099(12) 0.7312(8) 0.053(6) Uiso 1 1 d . . H17 H 0.0587 0.3693 0.7382 0.063 Uiso 1 1 calc R U H18 H 0.0383 0.4249 0.7062 0.063 Uiso 1 1 calc R U C23 C -0.0299(15) 0.4833(13) 0.7687(8) 0.057(6) Uiso 1 1 d . . C24 C -0.0817(17) 0.4924(15) 0.7293(10) 0.069(8) Uiso 1 1 d . . H19 H -0.0672 0.4868 0.7046 0.083 Uiso 1 1 calc R U C25 C -0.1591(16) 0.5112(13) 0.7301(9) 0.058(6) Uiso 1 1 d . . H20 H -0.2018 0.5069 0.7061 0.070 Uiso 1 1 calc R U C26 C -0.1705(18) 0.5334(15) 0.7630(10) 0.073(8) Uiso 1 1 d . . H21 H -0.2159 0.5574 0.7613 0.087 Uiso 1 1 calc R U C27 C -0.1158(17) 0.5225(14) 0.8020(10) 0.067(7) Uiso 1 1 d . . H22 H -0.1288 0.5298 0.8269 0.081 Uiso 1 1 calc R U C28 C -0.0446(15) 0.5012(12) 0.8019(8) 0.056(6) Uiso 1 1 d . . H23 H -0.0043 0.4995 0.8271 0.067 Uiso 1 1 calc R U C29 C 0.1192(15) 0.5361(12) 0.7624(8) 0.052(6) Uiso 1 1 d . . C30 C 0.1756(18) 0.5657(15) 0.7944(10) 0.070(8) Uiso 1 1 d . . H24 H 0.1959 0.5473 0.8207 0.084 Uiso 1 1 calc R U C31 C 0.201(2) 0.6264(17) 0.7843(11) 0.080(9) Uiso 1 1 d . . H25 H 0.2372 0.6490 0.8051 0.097 Uiso 1 1 calc R U C32 C 0.1743(17) 0.6512(16) 0.7477(10) 0.072(8) Uiso 1 1 d . . H26 H 0.1877 0.6925 0.7427 0.086 Uiso 1 1 calc R U C33 C 0.122(3) 0.612(2) 0.7132(15) 0.112(13) Uiso 1 1 d . . H27 H 0.1120 0.6251 0.6854 0.134 Uiso 1 1 calc R U C34 C 0.092(2) 0.5632(17) 0.7218(11) 0.081(9) Uiso 1 1 d . . H28 H 0.0513 0.5436 0.7014 0.098 Uiso 1 1 calc R U Au3 Au 0.45583(5) 0.90265(5) 0.83587(3) 0.0498(3) Uani 1 1 d . . Au4 Au 0.28411(6) 0.89690(5) 0.81861(3) 0.0518(3) Uani 1 1 d . . Ni2 Ni 0.3735(2) 0.86813(16) 0.92976(10) 0.0542(8) Uani 1 1 d . . S3 S 0.4607(4) 0.8353(3) 0.8900(2) 0.0541(15) Uani 1 1 d . . S4 S 0.2829(4) 0.9351(3) 0.8825(2) 0.0591(16) Uani 1 1 d . . P3 P 0.4486(4) 0.9602(3) 0.7782(2) 0.0460(13) Uani 1 1 d . . P4 P 0.2756(4) 0.8586(3) 0.7553(2) 0.0514(15) Uani 1 1 d . . O9 O 0.4566(11) 0.9326(10) 0.9550(7) 0.072(6) Uani 1 1 d . . O10 O 0.5845(14) 0.9538(10) 0.9683(8) 0.098(8) Uani 1 1 d . . O11 O 0.4346(11) 0.8068(8) 0.9735(6) 0.059(4) Uani 1 1 d . . O12 O 0.5116(11) 0.7221(9) 0.9929(6) 0.068(5) Uani 1 1 d . . O13 O 0.2862(9) 0.8025(9) 0.9091(6) 0.058(4) Uani 1 1 d . . O14 O 0.1634(11) 0.7846(11) 0.8737(8) 0.097(9) Uani 1 1 d . . O15 O 0.3177(11) 0.8971(8) 0.9711(6) 0.063(5) Uani 1 1 d . . O16 O 0.2241(16) 0.9077(13) 1.0052(7) 0.100(9) Uani 1 1 d . . C35 C 0.5445(17) 0.8625(14) 0.9338(9) 0.065(7) Uiso 1 1 d . . H29 H 0.5900 0.8700 0.9227 0.078 Uiso 1 1 calc R U C36 C 0.5285(19) 0.9239(16) 0.9547(10) 0.071(8) Uiso 1 1 d . . C37 C 0.5652(16) 0.8038(13) 0.9642(9) 0.062(7) Uiso 1 1 d . . H30 H 0.5861 0.7707 0.9500 0.074 Uiso 1 1 calc R U H31 H 0.6076 0.8161 0.9887 0.074 Uiso 1 1 calc R U C38 C 0.5019(14) 0.7774(12) 0.9783(8) 0.051(6) Uiso 1 1 d . . C39 C 0.2009(15) 0.8877(12) 0.8927(8) 0.053(6) Uiso 1 1 d . . H32 H 0.1525 0.8971 0.8702 0.064 Uiso 1 1 calc R U C40 C 0.2156(17) 0.8217(14) 0.8912(9) 0.064(7) Uiso 1 1 d . . C41 C 0.189(2) 0.9118(17) 0.9306(11) 0.081(9) Uiso 1 1 d . . C42 C 0.245(2) 0.8983(16) 0.9675(11) 0.076(9) Uiso 1 1 d . . C43 C 0.5462(14) 0.9746(12) 0.7729(8) 0.053(6) Uiso 1 1 d . . C44 C 0.6087(18) 0.9799(15) 0.8055(10) 0.074(8) Uiso 1 1 d . . H33 H 0.6049 0.9668 0.8316 0.089 Uiso 1 1 calc R U C45 C 0.677(2) 1.0032(18) 0.8026(13) 0.093(10) Uiso 1 1 d . . H34 H 0.7205 1.0038 0.8264 0.112 Uiso 1 1 calc R U C46 C 0.686(2) 1.0284(17) 0.7626(12) 0.086(10) Uiso 1 1 d . . H35 H 0.7314 1.0492 0.7608 0.103 Uiso 1 1 calc R U C47 C 0.6333(15) 1.0205(13) 0.7348(9) 0.059(6) Uiso 1 1 d . . H36 H 0.6393 1.0335 0.7091 0.071 Uiso 1 1 calc R U C48 C 0.5561(19) 0.9921(15) 0.7339(10) 0.075(8) Uiso 1 1 d . . H37 H 0.5161 0.9861 0.7089 0.090 Uiso 1 1 calc R U C49 C 0.4024(14) 1.0347(11) 0.7764(7) 0.048(5) Uiso 1 1 d . . C50 C 0.3734(15) 1.0539(13) 0.8069(9) 0.059(6) Uiso 1 1 d . . H38 H 0.3777 1.0268 0.8295 0.071 Uiso 1 1 calc R U C51 C 0.3348(17) 1.1152(14) 0.8074(10) 0.068(7) Uiso 1 1 d . . H39 H 0.3141 1.1275 0.8292 0.082 Uiso 1 1 calc R U C52 C 0.3318(16) 1.1493(14) 0.7770(9) 0.065(7) Uiso 1 1 d . . H40 H 0.3136 1.1906 0.7773 0.078 Uiso 1 1 calc R U C53 C 0.3532(18) 1.1301(15) 0.7438(10) 0.072(8) Uiso 1 1 d . . H41 H 0.3412 1.1563 0.7203 0.087 Uiso 1 1 calc R U C54 C 0.3925(14) 1.0733(11) 0.7415(8) 0.051(6) Uiso 1 1 d . . H42 H 0.4106 1.0623 0.7185 0.061 Uiso 1 1 calc R U C55 C 0.3988(13) 0.9172(11) 0.7314(7) 0.047(5) Uiso 1 1 d . . H43 H 0.4115 0.9377 0.7079 0.056 Uiso 1 1 calc R U H44 H 0.4217 0.8751 0.7338 0.056 Uiso 1 1 calc R U C56 C 0.3141(14) 0.9104(12) 0.7207(8) 0.051(6) Uiso 1 1 d . . H45 H 0.2957 0.8940 0.6924 0.062 Uiso 1 1 calc R U H46 H 0.2908 0.9520 0.7207 0.062 Uiso 1 1 calc R U C57 C 0.1732(15) 0.8404(12) 0.7268(8) 0.055(6) Uiso 1 1 d . . C58 C 0.143(2) 0.8537(16) 0.6919(11) 0.081(9) Uiso 1 1 d . . H47 H 0.1755 0.8748 0.6780 0.097 Uiso 1 1 calc R U C59 C 0.061(2) 0.8411(18) 0.6673(12) 0.091(10) Uiso 1 1 d . . H48 H 0.0382 0.8541 0.6398 0.110 Uiso 1 1 calc R U C60 C 0.023(2) 0.8063(16) 0.6918(11) 0.079(9) Uiso 1 1 d . . H49 H -0.0285 0.7916 0.6791 0.095 Uiso 1 1 calc R U C61 C 0.0557(16) 0.7926(13) 0.7329(9) 0.060(7) Uiso 1 1 d . . H50 H 0.0288 0.7672 0.7473 0.072 Uiso 1 1 calc R U C62 C 0.1242(19) 0.8151(16) 0.7515(11) 0.081(9) Uiso 1 1 d . . H51 H 0.1424 0.8153 0.7807 0.097 Uiso 1 1 calc R U C63 C 0.3264(15) 0.7838(13) 0.7548(9) 0.060(7) Uiso 1 1 d . . C64 C 0.3612(16) 0.7556(13) 0.7902(9) 0.062(7) Uiso 1 1 d . . H52 H 0.3576 0.7712 0.8158 0.074 Uiso 1 1 calc R U C65 C 0.4065(18) 0.6976(15) 0.7876(10) 0.072(8) Uiso 1 1 d . . H53 H 0.4368 0.6763 0.8112 0.086 Uiso 1 1 calc R U C66 C 0.4007(18) 0.6795(16) 0.7506(10) 0.075(8) Uiso 1 1 d . . H54 H 0.4247 0.6405 0.7493 0.091 Uiso 1 1 calc R U C67 C 0.3697(18) 0.7030(15) 0.7164(11) 0.075(8) Uiso 1 1 d . . H55 H 0.3706 0.6832 0.6915 0.090 Uiso 1 1 calc R U C68 C 0.3326(16) 0.7620(13) 0.7168(9) 0.062(7) Uiso 1 1 d . . H56 H 0.3130 0.7854 0.6924 0.074 Uiso 1 1 calc R U Na1 Na 0.4102(6) 0.6585(5) 1.0036(3) 0.059(2) Uani 1 1 d . . Na2 Na 0.2148(6) 0.6174(5) 0.9413(4) 0.066(3) Uani 1 1 d . . Na3 Na 0.5834(5) 0.6348(5) 0.9906(3) 0.056(2) Uani 1 1 d . . Na4 Na 0.4326(8) 0.9374(6) 1.0200(4) 0.074(3) Uani 1 1 d . . O17 O 0.1961(13) 0.7070(17) 0.9822(9) 0.131(12) Uani 1 1 d . . C69 C 0.134(3) 0.749(2) 0.9751(15) 0.120(15) Uiso 1 1 d . . H57 H 0.1445 0.7795 0.9973 0.180 Uiso 1 1 calc R U H58 H 0.1282 0.7700 0.9488 0.180 Uiso 1 1 calc R U H59 H 0.0858 0.7265 0.9742 0.180 Uiso 1 1 calc R U O18 O 0.3203(14) 0.6761(12) 0.9313(5) 0.092(8) Uani 1 1 d . . C70 C 0.3576(19) 0.6669(17) 0.8979(10) 0.082(9) Uiso 1 1 d . . H60 H 0.3997 0.6972 0.9008 0.122 Uiso 1 1 calc R U H61 H 0.3793 0.6249 0.8997 0.122 Uiso 1 1 calc R U H62 H 0.3187 0.6724 0.8713 0.122 Uiso 1 1 calc R U O19 O 0.3124(10) 0.5821(9) 1.0033(6) 0.061(5) Uani 1 1 d . . C71 C 0.2819(17) 0.5589(14) 1.0337(9) 0.065(7) Uiso 1 1 d . . H63 H 0.2421 0.5276 1.0218 0.097 Uiso 1 1 calc R U H64 H 0.3238 0.5399 1.0554 0.097 Uiso 1 1 calc R U H65 H 0.2581 0.5927 1.0453 0.097 Uiso 1 1 calc R U O20 O 0.5467(14) 0.8886(10) 1.0556(9) 0.095(8) Uani 1 1 d . . C72 C 0.610(3) 0.915(2) 1.0749(15) 0.112(14) Uiso 1 1 d . . H66 H 0.6491 0.8829 1.0872 0.167 Uiso 1 1 calc R U H67 H 0.6293 0.9399 1.0557 0.167 Uiso 1 1 calc R U H68 H 0.6012 0.9410 1.0966 0.167 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0438(5) 0.0516(6) 0.0490(6) 0.0003(4) 0.0123(4) 0.0012(4) Au2 0.0402(5) 0.0591(6) 0.0555(6) 0.0003(4) 0.0110(4) 0.0003(4) Ni1 0.0424(15) 0.0504(17) 0.0491(17) 0.0030(13) 0.0125(13) 0.0021(13) S1 0.043(3) 0.047(3) 0.049(3) 0.002(3) 0.011(2) 0.002(2) S2 0.052(3) 0.056(4) 0.060(4) 0.009(3) 0.014(3) -0.004(3) P1 0.047(3) 0.050(4) 0.048(3) -0.005(3) 0.003(3) 0.004(3) P2 0.040(3) 0.057(4) 0.057(4) -0.004(3) 0.009(3) 0.002(3) O1 0.060(10) 0.036(9) 0.069(12) 0.006(8) -0.004(9) 0.006(8) O2 0.024(7) 0.114(16) 0.058(11) 0.014(11) 0.012(7) 0.012(9) O3 0.022(7) 0.083(12) 0.051(9) 0.002(8) 0.010(6) -0.004(7) O4 0.060(10) 0.029(8) 0.062(11) -0.005(7) 0.004(8) 0.003(7) O5 0.044(9) 0.057(10) 0.049(9) -0.003(8) 0.010(7) -0.004(8) O6 0.074(14) 0.085(16) 0.19(3) 0.034(17) 0.086(17) 0.045(13) O7 0.035(8) 0.060(10) 0.064(11) 0.012(8) 0.018(8) -0.003(7) O8 0.13(2) 0.084(16) 0.058(13) 0.010(12) 0.021(13) -0.008(15) Au3 0.0462(5) 0.0540(6) 0.0512(6) 0.0029(4) 0.0168(4) 0.0018(4) Au4 0.0485(6) 0.0529(6) 0.0566(6) 0.0018(4) 0.0191(5) 0.0009(4) Ni2 0.065(2) 0.0486(17) 0.0498(18) 0.0043(14) 0.0175(15) 0.0093(15) S3 0.056(3) 0.057(4) 0.051(4) 0.003(3) 0.018(3) 0.008(3) S4 0.063(4) 0.054(4) 0.059(4) 0.006(3) 0.015(3) 0.013(3) P3 0.047(3) 0.043(3) 0.050(3) -0.001(3) 0.017(3) 0.000(3) P4 0.046(3) 0.046(3) 0.064(4) -0.002(3) 0.019(3) -0.007(3) O9 0.054(11) 0.081(14) 0.088(15) 0.025(11) 0.033(10) 0.029(10) O10 0.104(17) 0.052(12) 0.108(19) 0.015(12) -0.018(14) -0.042(12) O11 0.073(11) 0.046(9) 0.063(11) 0.002(8) 0.028(9) 0.004(9) O12 0.076(12) 0.049(10) 0.068(12) 0.019(9) 0.002(10) 0.005(9) O13 0.043(9) 0.063(11) 0.068(11) -0.006(9) 0.017(8) -0.001(8) O14 0.049(11) 0.085(15) 0.13(2) 0.045(14) -0.026(11) -0.026(10) O15 0.065(11) 0.052(10) 0.078(13) -0.014(9) 0.029(10) 0.012(9) O16 0.114(19) 0.13(2) 0.069(15) 0.002(14) 0.042(14) 0.055(16) Na1 0.058(6) 0.057(6) 0.062(6) 0.013(5) 0.018(5) 0.011(5) Na2 0.061(6) 0.057(6) 0.073(7) 0.002(5) 0.009(5) 0.011(5) Na3 0.044(5) 0.064(6) 0.058(6) 0.014(5) 0.012(4) -0.002(5) Na4 0.098(9) 0.065(7) 0.062(7) 0.000(5) 0.029(6) -0.008(6) O17 0.064(14) 0.21(4) 0.12(2) -0.04(2) 0.021(14) 0.052(18) O18 0.117(17) 0.123(19) 0.034(10) 0.006(11) 0.018(11) 0.064(16) O19 0.053(10) 0.068(12) 0.059(11) -0.011(9) 0.011(9) -0.018(9) O20 0.091(16) 0.056(13) 0.12(2) 0.009(13) 0.007(15) 0.007(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 P1 Au1 S1 173.9(2) . . P1 Au1 Au2 90.77(17) . . S1 Au1 Au2 88.19(15) . . P2 Au2 S2 175.8(2) . . P2 Au2 Au1 91.62(17) . . S2 Au2 Au1 92.55(17) . . O5 Ni1 O3 87.3(7) . . O5 Ni1 O1 174.1(7) . . O3 Ni1 O1 88.2(7) . . O5 Ni1 O7 93.1(7) . . O3 Ni1 O7 86.2(7) . . O1 Ni1 O7 82.7(7) . . O5 Ni1 S1 95.3(5) . . O3 Ni1 S1 85.5(5) . . O1 Ni1 S1 88.2(6) . . O7 Ni1 S1 167.9(5) . . O5 Ni1 S2 83.9(5) . . O3 Ni1 S2 168.0(5) . . O1 Ni1 S2 99.9(5) . . O7 Ni1 S2 86.1(5) . . S1 Ni1 S2 103.4(2) . . O5 Ni1 Na3 131.8(5) . 3_667 O3 Ni1 Na3 70.9(5) . 3_667 O1 Ni1 Na3 42.7(6) . 3_667 O7 Ni1 Na3 44.7(5) . 3_667 S1 Ni1 Na3 123.8(2) . 3_667 S2 Ni1 Na3 109.3(3) . 3_667 C1 S1 Au1 108.3(8) . . C1 S1 Ni1 89.9(8) . . Au1 S1 Ni1 109.5(3) . . C5 S2 Au2 101.2(9) . . C5 S2 Ni1 84.4(9) . . Au2 S2 Ni1 103.8(3) . . C9 P1 C15 103.2(11) . . C9 P1 C21 105.3(10) . . C15 P1 C21 100.6(12) . . C9 P1 Au1 112.7(7) . . C15 P1 Au1 117.6(10) . . C21 P1 Au1 115.6(9) . . C22 P2 C29 106.9(12) . . C22 P2 C23 108.8(12) . . C29 P2 C23 104.9(12) . . C22 P2 Au2 111.8(9) . . C29 P2 Au2 114.1(9) . . C23 P2 Au2 110.0(9) . . C2 O1 Ni1 112.8(15) . . C2 O1 Na3 113.5(15) . 3_667 Ni1 O1 Na3 99.8(9) . 3_667 C2 O2 Na1 120.6(18) . 3_667 C4 O3 Ni1 134.1(15) . . C4 O4 Na3 142.3(16) . . C4 O4 Na1 126.4(15) . . Na3 O4 Na1 89.6(6) . . C6 O5 Ni1 115.9(17) . . C6 O5 Na2 100.6(16) . . Ni1 O5 Na2 140.5(8) . . C6 O6 Na2 85.5(17) . . C8 O7 Ni1 135.9(18) . . C8 O7 Na3 123.0(18) . 3_667 Ni1 O7 Na3 97.3(7) . 3_667 C2 C1 C3 106(2) . . C2 C1 S1 114.7(17) . . C3 C1 S1 106.0(16) . . C2 C1 H1 109.9 . . C3 C1 H1 109.9 . . S1 C1 H1 109.9 . . O2 C2 O1 126(3) . . O2 C2 C1 114(2) . . O1 C2 C1 120(2) . . O2 C2 Na3 99.4(17) . 3_667 O1 C2 Na3 42.6(12) . 3_667 C1 C2 Na3 134.2(17) . 3_667 C4 C3 C1 118(2) . . C4 C3 H2 107.8 . . C1 C3 H2 107.8 . . C4 C3 H3 107.8 . . C1 C3 H3 107.8 . . H2 C3 H3 107.2 . . O3 C4 O4 124(2) . . O3 C4 C3 122(2) . . O4 C4 C3 113(2) . . C6 C5 C7 118(2) . . C6 C5 S2 113(2) . . C7 C5 S2 110.6(19) . . C6 C5 H4 104.5 . . C7 C5 H4 104.5 . . S2 C5 H4 104.5 . . O5 C6 O6 120(3) . . O5 C6 C5 121(2) . . O6 C6 C5 119(3) . . O5 C6 Na2 54.0(13) . . O6 C6 Na2 67.3(16) . . C5 C6 Na2 168(2) . . C5 C7 C8 114(2) . . O8 C8 O7 127(3) . . O8 C8 C7 112(3) . . O7 C8 C7 120(3) . . C10 C9 C14 120.0 . . C10 C9 P1 116.1(11) . . C14 C9 P1 123.9(11) . . C11 C10 C9 120.0 . . C11 C10 H5 120.0 . . C9 C10 H5 120.0 . . C10 C11 C12 120.0 . . C10 C11 H6 120.0 . . C12 C11 H6 120.0 . . C11 C12 C13 120.0 . . C11 C12 H7 120.0 . . C13 C12 H7 120.0 . . C12 C13 C14 120.0 . . C12 C13 H8 120.0 . . C14 C13 H8 120.0 . . C13 C14 C9 120.0 . . C13 C14 H9 120.0 . . C9 C14 H9 120.0 . . C16 C15 C20 114(3) . . C16 C15 P1 129(3) . . C20 C15 P1 116(2) . . C15 C16 C17 130(4) . . C15 C16 H10 115.1 . . C17 C16 H10 115.1 . . C16 C17 C18 117(3) . . C16 C17 H11 121.7 . . C18 C17 H11 121.7 . . C17 C18 C19 121(3) . . C17 C18 H12 119.4 . . C19 C18 H12 119.4 . . C20 C19 C18 113(3) . . C20 C19 H13 123.4 . . C18 C19 H13 123.4 . . C19 C20 C15 125(3) . . C19 C20 H14 117.5 . . C15 C20 H14 117.5 . . C22 C21 P1 116.6(19) . . C22 C21 H15 108.1 . . P1 C21 H15 108.1 . . C22 C21 H16 108.1 . . P1 C21 H16 108.1 . . H15 C21 H16 107.3 . . C21 C22 P2 121.1(19) . . C21 C22 H17 107.0 . . P2 C22 H17 107.0 . . C21 C22 H18 107.0 . . P2 C22 H18 107.0 . . H17 C22 H18 106.8 . . C28 C23 C24 123(3) . . C28 C23 P2 117(2) . . C24 C23 P2 118(2) . . C23 C24 C25 113(3) . . C23 C24 H19 123.4 . . C25 C24 H19 123.4 . . C26 C25 C24 121(3) . . C26 C25 H20 119.7 . . C24 C25 H20 119.7 . . C25 C26 C27 121(3) . . C25 C26 H21 119.7 . . C27 C26 H21 119.7 . . C28 C27 C26 117(3) . . C28 C27 H22 121.5 . . C26 C27 H22 121.5 . . C23 C28 C27 122(3) . . C23 C28 H23 119.1 . . C27 C28 H23 119.1 . . C30 C29 C34 122(3) . . C30 C29 P2 119(2) . . C34 C29 P2 119(2) . . C29 C30 C31 115(3) . . C29 C30 H24 122.4 . . C31 C30 H24 122.4 . . C32 C31 C30 123(3) . . C32 C31 H25 118.7 . . C30 C31 H25 118.7 . . C31 C32 C33 119(4) . . C31 C32 H26 120.7 . . C33 C32 H26 120.7 . . C34 C33 C32 120(4) . . C34 C33 H27 120.2 . . C32 C33 H27 120.2 . . C33 C34 C29 121(4) . . C33 C34 H28 119.6 . . C29 C34 H28 119.6 . . P3 Au3 S3 174.1(2) . . P3 Au3 Au4 92.71(16) . . S3 Au3 Au4 86.36(17) . . P4 Au4 S4 175.7(2) . . P4 Au4 Au3 89.59(17) . . S4 Au4 Au3 94.68(18) . . O15 Ni2 O9 86.6(8) . . O15 Ni2 O11 88.0(7) . . O9 Ni2 O11 87.8(7) . . O15 Ni2 O13 88.6(7) . . O9 Ni2 O13 174.8(8) . . O11 Ni2 O13 90.0(8) . . O15 Ni2 S4 84.6(6) . . O9 Ni2 S4 98.2(6) . . O11 Ni2 S4 170.2(6) . . O13 Ni2 S4 83.4(6) . . O15 Ni2 S3 170.2(6) . . O9 Ni2 S3 85.9(6) . . O11 Ni2 S3 85.4(5) . . O13 Ni2 S3 98.7(5) . . S4 Ni2 S3 102.8(3) . . O15 Ni2 Na4 46.6(6) . . O9 Ni2 Na4 45.3(6) . . O11 Ni2 Na4 69.9(5) . . O13 Ni2 Na4 129.5(6) . . S4 Ni2 Na4 108.9(3) . . S3 Ni2 Na4 123.9(3) . . C35 S3 Au3 105.8(10) . . C35 S3 Ni2 87.9(10) . . Au3 S3 Ni2 111.5(3) . . C39 S4 Au4 100.9(8) . . C39 S4 Ni2 87.9(8) . . Au4 S4 Ni2 103.1(3) . . C49 P3 C43 106.5(12) . . C49 P3 C55 108.3(11) . . C43 P3 C55 104.1(11) . . C49 P3 Au3 115.5(8) . . C43 P3 Au3 110.5(9) . . C55 P3 Au3 111.2(8) . . C57 P4 C63 102.9(12) . . C57 P4 C56 106.2(12) . . C63 P4 C56 104.2(12) . . C57 P4 Au4 111.5(9) . . C63 P4 Au4 115.1(9) . . C56 P4 Au4 115.7(9) . . C36 O9 Ni2 120(2) . . C36 O9 Na4 117(2) . . Ni2 O9 Na4 96.9(8) . . C36 O10 Na4 118(2) . 3_677 C38 O11 Ni2 132.4(16) . . C38 O12 Na3 140.0(18) . . C38 O12 Na1 124.7(17) . . Na3 O12 Na1 89.3(7) . . C40 O13 Ni2 118.4(18) . . C42 O15 Ni2 129(2) . . C42 O15 Na4 135(2) . . Ni2 O15 Na4 95.6(8) . . C36 C35 C37 115(2) . . C36 C35 S3 115(2) . . C37 C35 S3 104.3(19) . . C36 C35 H29 107.7 . . C37 C35 H29 107.7 . . S3 C35 H29 107.7 . . O10 C36 O9 131(3) . . O10 C36 C35 114(3) . . O9 C36 C35 116(3) . . C38 C37 C35 117(2) . . C38 C37 H30 108.0 . . C35 C37 H30 108.0 . . C38 C37 H31 108.0 . . C35 C37 H31 108.0 . . H30 C37 H31 107.2 . . O12 C38 O11 121(2) . . O12 C38 C37 117(2) . . O11 C38 C37 122(2) . . C40 C39 C41 117(3) . . C40 C39 S4 111.5(19) . . C41 C39 S4 106(2) . . C40 C39 H32 107.3 . . C41 C39 H32 107.3 . . S4 C39 H32 107.3 . . O14 C40 O13 121(3) . . O14 C40 C39 122(3) . . O13 C40 C39 117(3) . . C42 C41 C39 118(3) . . O15 C42 C41 123(3) . . O15 C42 O16 115(3) . . C41 C42 O16 118(3) . . C44 C43 C48 117(3) . . C44 C43 P3 122(2) . . C48 C43 P3 120(2) . . C43 C44 C45 122(3) . . C43 C44 H33 118.8 . . C45 C44 H33 118.8 . . C44 C45 C46 122(4) . . C44 C45 H34 119.2 . . C46 C45 H34 119.2 . . C47 C46 C45 115(4) . . C47 C46 H35 122.5 . . C45 C46 H35 122.5 . . C46 C47 C48 128(3) . . C46 C47 H36 116.1 . . C48 C47 H36 116.1 . . C43 C48 C47 116(3) . . C43 C48 H37 122.0 . . C47 C48 H37 122.0 . . C50 C49 C54 118(2) . . C50 C49 P3 121(2) . . C54 C49 P3 120.1(18) . . C49 C50 C51 124(3) . . C49 C50 H38 117.9 . . C51 C50 H38 117.9 . . C52 C51 C50 115(3) . . C52 C51 H39 122.6 . . C50 C51 H39 122.6 . . C51 C52 C53 123(3) . . C51 C52 H40 118.4 . . C53 C52 H40 118.4 . . C52 C53 C54 125(3) . . C52 C53 H41 117.7 . . C54 C53 H41 117.7 . . C49 C54 C53 114(2) . . C49 C54 H42 123.0 . . C53 C54 H42 123.0 . . C56 C55 P3 118.7(18) . . C56 C55 H43 107.6 . . P3 C55 H43 107.6 . . C56 C55 H44 107.6 . . P3 C55 H44 107.6 . . H43 C55 H44 107.1 . . C55 C56 P4 116.1(18) . . C55 C56 H45 108.3 . . P4 C56 H45 108.3 . . C55 C56 H46 108.3 . . P4 C56 H46 108.3 . . H45 C56 H46 107.4 . . C58 C57 C62 119(3) . . C58 C57 P4 125(3) . . C62 C57 P4 116(2) . . C57 C58 C59 127(4) . . C57 C58 H47 116.4 . . C59 C58 H47 116.4 . . C60 C59 C58 109(3) . . C60 C59 H48 125.4 . . C58 C59 H48 125.4 . . C61 C60 C59 124(3) . . C61 C60 H49 118.0 . . C59 C60 H49 118.0 . . C62 C61 C60 119(3) . . C62 C61 H50 120.5 . . C60 C61 H50 120.5 . . C61 C62 C57 119(3) . . C61 C62 H51 120.4 . . C57 C62 H51 120.4 . . C64 C63 C68 122(3) . . C64 C63 P4 120(2) . . C68 C63 P4 118(2) . . C63 C64 C65 117(3) . . C63 C64 H52 121.6 . . C65 C64 H52 121.6 . . C66 C65 C64 114(3) . . C66 C65 H53 122.8 . . C64 C65 H53 122.8 . . C67 C66 C65 132(4) . . C67 C66 H54 113.8 . . C65 C66 H54 113.8 . . C66 C67 C68 116(3) . . C66 C67 H55 122.0 . . C68 C67 H55 122.0 . . C63 C68 C67 117(3) . . C63 C68 H56 121.3 . . C67 C68 H56 121.3 . . O12 Na1 O4 85.0(7) . . O12 Na1 O2 87.7(7) . 3_667 O4 Na1 O2 89.3(7) . 3_667 O12 Na1 O19 168.5(9) . . O4 Na1 O19 84.8(7) . . O2 Na1 O19 97.4(8) 3_667 . O12 Na1 O18 93.9(8) . . O4 Na1 O18 88.9(7) . . O2 Na1 O18 177.5(10) 3_667 . O19 Na1 O18 80.6(9) . . O12 Na1 Na3 44.3(5) . . O4 Na1 Na3 43.8(5) . . O2 Na1 Na3 75.0(5) 3_667 . O19 Na1 Na3 127.1(6) . . O18 Na1 Na3 104.9(6) . . O12 Na1 Na2 134.3(6) . . O4 Na1 Na2 94.2(6) . . O2 Na1 Na2 138.1(6) 3_667 . O19 Na1 Na2 41.7(5) . . O18 Na1 Na2 40.4(7) . . Na3 Na1 Na2 131.9(4) . . O5 Na2 O18 114.8(8) . . O5 Na2 O19 78.7(7) . . O18 Na2 O19 83.5(7) . . O5 Na2 O17 154.0(11) . . O18 Na2 O17 84.2(10) . . O19 Na2 O17 86.4(9) . . O5 Na2 O6 52.4(6) . . O18 Na2 O6 162.1(9) . . O19 Na2 O6 103.8(9) . . O17 Na2 O6 112.3(10) . . O5 Na2 C6 25.4(6) . . O18 Na2 C6 139.8(9) . . O19 Na2 C6 88.7(8) . . O17 Na2 C6 134.7(11) . . O6 Na2 C6 27.2(7) . . O5 Na2 Na1 105.5(5) . . O18 Na2 Na1 44.2(5) . . O19 Na2 Na1 40.8(5) . . O17 Na2 Na1 75.0(7) . . O6 Na2 Na1 144.4(7) . . C6 Na2 Na1 124.7(7) . . O4 Na3 O12 89.6(7) . . O4 Na3 O1 96.5(8) . 3_667 O12 Na3 O1 90.8(8) . 3_667 O4 Na3 O7 122.6(7) . 3_667 O12 Na3 O7 144.2(8) . 3_667 O1 Na3 O7 71.8(7) 3_667 3_667 O4 Na3 C2 73.9(7) . 3_667 O12 Na3 C2 83.0(8) . 3_667 O1 Na3 C2 23.9(7) 3_667 3_667 O7 Na3 C2 90.8(7) 3_667 3_667 O4 Na3 Na1 46.6(5) . . O12 Na3 Na1 46.4(6) . . O1 Na3 Na1 81.1(6) 3_667 . O7 Na3 Na1 149.7(6) 3_667 . C2 Na3 Na1 59.8(6) 3_667 . O4 Na3 Ni1 101.9(5) . 3_667 O12 Na3 Ni1 127.6(6) . 3_667 O1 Na3 Ni1 37.5(5) 3_667 3_667 O7 Na3 Ni1 38.0(4) 3_667 3_667 C2 Na3 Ni1 53.1(5) 3_667 3_667 Na1 Na3 Ni1 111.9(3) . 3_667 O20 Na4 O9 95.9(10) . . O20 Na4 O15 130.5(9) . . O9 Na4 O15 71.6(8) . . O20 Na4 O10 119.5(10) . 3_677 O9 Na4 O10 105.1(9) . 3_677 O15 Na4 O10 110.0(8) . 3_677 O20 Na4 Ni2 106.4(8) . . O9 Na4 Ni2 37.8(6) . . O15 Na4 Ni2 37.8(5) . . O10 Na4 Ni2 124.8(7) 3_677 . O20 Na4 Na4 87.7(8) . 3_677 O9 Na4 Na4 56.1(6) . 3_677 O15 Na4 Na4 118.5(7) . 3_677 O10 Na4 Na4 61.7(7) 3_677 3_677 Ni2 Na4 Na4 93.3(4) . 3_677 C69 O17 Na2 130(3) . . O17 C69 H57 109.5 . . O17 C69 H58 109.5 . . H57 C69 H58 109.5 . . O17 C69 H59 109.5 . . H57 C69 H59 109.5 . . H58 C69 H59 109.5 . . C70 O18 Na2 126(2) . . C70 O18 Na1 114.6(17) . . Na2 O18 Na1 95.4(8) . . O18 C70 H60 109.5 . . O18 C70 H61 109.5 . . H60 C70 H61 109.5 . . O18 C70 H62 109.5 . . H60 C70 H62 109.5 . . H61 C70 H62 109.5 . . C71 O19 Na1 133.0(17) . . C71 O19 Na2 114.7(16) . . Na1 O19 Na2 97.6(8) . . O19 C71 H63 109.5 . . O19 C71 H64 109.5 . . H63 C71 H64 109.5 . . O19 C71 H65 109.5 . . H63 C71 H65 109.5 . . H64 C71 H65 109.5 . . C72 O20 Na4 127(3) . . O20 C72 H66 109.5 . . O20 C72 H67 109.5 . . H66 C72 H67 109.5 . . O20 C72 H68 109.5 . . H66 C72 H68 109.5 . . H67 C72 H68 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Au1 P1 2.283(6) . Au1 S1 2.304(6) . Au1 Au2 2.9695(14) . Au2 P2 2.279(7) . Au2 S2 2.298(7) . Ni1 O5 2.034(17) . Ni1 O3 2.049(17) . Ni1 O1 2.065(17) . Ni1 O7 2.074(17) . Ni1 S1 2.408(7) . Ni1 S2 2.429(7) . Ni1 Na3 3.340(10) 3_667 S1 C1 1.85(2) . S2 C5 1.89(3) . P1 C9 1.782(15) . P1 C15 1.82(3) . P1 C21 1.84(3) . P2 C22 1.83(3) . P2 C29 1.83(3) . P2 C23 1.90(3) . O1 C2 1.38(3) . O1 Na3 2.30(2) 3_667 O2 C2 1.22(3) . O2 Na1 2.39(2) 3_667 O3 C4 1.26(3) . O4 C4 1.28(3) . O4 Na3 2.272(19) . O4 Na1 2.385(19) . O5 C6 1.25(3) . O5 Na2 2.35(2) . O6 C6 1.31(3) . O6 Na2 2.65(3) . O7 C8 1.26(3) . O7 Na3 2.368(18) 3_667 O8 C8 1.22(4) . C1 C2 1.59(4) . C1 C3 1.61(3) . C1 H1 1.0000 . C2 Na3 3.11(3) 3_667 C3 C4 1.47(3) . C3 H2 0.9900 . C3 H3 0.9900 . C5 C6 1.43(4) . C5 C7 1.51(4) . C5 H4 1.0000 . C6 Na2 2.86(3) . C7 C8 1.63(4) . C9 C10 1.3900 . C9 C14 1.3900 . C10 C11 1.3900 . C10 H5 0.9500 . C11 C12 1.3900 . C11 H6 0.9500 . C12 C13 1.3900 . C12 H7 0.9500 . C13 C14 1.3900 . C13 H8 0.9500 . C14 H9 0.9500 . C15 C16 1.27(4) . C15 C20 1.54(4) . C16 C17 1.30(4) . C16 H10 0.9500 . C17 C18 1.42(5) . C17 H11 0.9500 . C18 C19 1.53(5) . C18 H12 0.9500 . C19 C20 1.28(4) . C19 H13 0.9500 . C20 H14 0.9500 . C21 C22 1.48(3) . C21 H15 0.9900 . C21 H16 0.9900 . C22 H17 0.9900 . C22 H18 0.9900 . C23 C28 1.28(3) . C23 C24 1.41(4) . C24 C25 1.45(4) . C24 H19 0.9500 . C25 C26 1.28(4) . C25 H20 0.9500 . C26 C27 1.43(4) . C26 H21 0.9500 . C27 C28 1.35(4) . C27 H22 0.9500 . C28 H23 0.9500 . C29 C30 1.41(4) . C29 C34 1.45(4) . C30 C31 1.46(5) . C30 H24 0.9500 . C31 C32 1.31(4) . C31 H25 0.9500 . C32 C33 1.53(5) . C32 H26 0.9500 . C33 C34 1.26(5) . C33 H27 0.9500 . C34 H28 0.9500 . Au3 P3 2.288(6) . Au3 S3 2.324(7) . Au3 Au4 2.9570(14) . Au4 P4 2.264(7) . Au4 S4 2.322(7) . Ni2 O15 2.032(18) . Ni2 O9 2.04(2) . Ni2 O11 2.056(18) . Ni2 O13 2.077(18) . Ni2 S4 2.412(7) . Ni2 S3 2.431(7) . Ni2 Na4 3.300(12) . S3 C35 1.88(3) . S4 C39 1.89(3) . P3 C49 1.80(2) . P3 C43 1.83(3) . P3 C55 1.84(2) . P4 C57 1.85(3) . P4 C63 1.85(3) . P4 C56 1.88(3) . O9 C36 1.30(3) . O9 Na4 2.36(2) . O10 C36 1.17(4) . O10 Na4 2.41(3) 3_677 O11 C38 1.33(3) . O12 C38 1.29(3) . O12 Na3 2.29(2) . O12 Na1 2.38(2) . O13 C40 1.30(3) . O14 C40 1.25(3) . O15 C42 1.27(4) . O15 Na4 2.41(2) . O16 C42 1.44(4) . C35 C36 1.56(4) . C35 C37 1.61(4) . C35 H29 1.0000 . C37 C38 1.46(4) . C37 H30 0.9900 . C37 H31 0.9900 . C39 C40 1.45(4) . C39 C41 1.45(4) . C39 H32 1.0000 . C41 C42 1.39(5) . C43 C44 1.34(4) . C43 C48 1.43(4) . C44 C45 1.34(4) . C44 H33 0.9500 . C45 C46 1.51(5) . C45 H34 0.9500 . C46 C47 1.14(4) . C46 H35 0.9500 . C47 C48 1.50(4) . C47 H36 0.9500 . C48 H37 0.9500 . C49 C50 1.34(4) . C49 C54 1.42(3) . C50 C51 1.49(4) . C50 H38 0.9500 . C51 C52 1.26(4) . C51 H39 0.9500 . C52 C53 1.35(4) . C52 H40 0.9500 . C53 C54 1.43(4) . C53 H41 0.9500 . C54 H42 0.9500 . C55 C56 1.46(3) . C55 H43 0.9900 . C55 H44 0.9900 . C56 H45 0.9900 . C56 H46 0.9900 . C57 C58 1.19(4) . C57 C62 1.47(4) . C58 C59 1.49(5) . C58 H47 0.9500 . C59 C60 1.43(5) . C59 H48 0.9500 . C60 C61 1.38(4) . C60 H49 0.9500 . C61 C62 1.30(4) . C61 H50 0.9500 . C62 H51 0.9500 . C63 C64 1.33(4) . C63 C68 1.40(4) . C64 C65 1.50(4) . C64 H52 0.9500 . C65 C66 1.29(4) . C65 H53 0.9500 . C66 C67 1.24(4) . C66 H54 0.9500 . C67 C68 1.44(4) . C67 H55 0.9500 . C68 H56 0.9500 . Na1 O2 2.39(2) 3_667 Na1 O19 2.40(2) . Na1 O18 2.55(2) . Na1 Na3 3.283(13) . Na1 Na2 3.643(15) . Na2 O18 2.37(3) . Na2 O19 2.44(2) . Na2 O17 2.46(3) . Na3 O1 2.30(2) 3_667 Na3 O7 2.368(18) 3_667 Na3 C2 3.11(3) 3_667 Na3 Ni1 3.341(10) 3_667 Na4 O20 2.31(3) . Na4 O10 2.41(3) 3_677 Na4 Na4 4.09(2) 3_677 O17 C69 1.40(5) . C69 H57 0.9800 . C69 H58 0.9800 . C69 H59 0.9800 . O18 C70 1.48(4) . C70 H60 0.9800 . C70 H61 0.9800 . C70 H62 0.9800 . O19 C71 1.39(3) . C71 H63 0.9800 . C71 H64 0.9800 . C71 H65 0.9800 . O20 C72 1.27(5) . C72 H66 0.9800 . C72 H67 0.9800 . C72 H68 0.9800 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 Au1 S1 C1 C2 -77.2(19) . . Ni1 S1 C1 C2 33.4(18) . . Au1 S1 C1 C3 166.1(13) . . Ni1 S1 C1 C3 -83.4(15) . . Na1 O2 C2 O1 -61(3) 3_667 . Na1 O2 C2 C1 124(2) 3_667 . Na1 O2 C2 Na3 -24(2) 3_667 3_667 Ni1 O1 C2 O2 174(2) . . Na3 O1 C2 O2 61(3) 3_667 . Ni1 O1 C2 C1 -12(3) . . Na3 O1 C2 C1 -124(2) 3_667 . Ni1 O1 C2 Na3 112.6(17) . 3_667 C3 C1 C2 O2 -88(3) . . S1 C1 C2 O2 155(2) . . C3 C1 C2 O1 97(3) . . S1 C1 C2 O1 -20(3) . . C3 C1 C2 Na3 45(3) . 3_667 S1 C1 C2 Na3 -71(3) . 3_667 C2 C1 C3 C4 -70(3) . . S1 C1 C3 C4 52(3) . . Ni1 O3 C4 O4 161.2(17) . . Ni1 O3 C4 C3 -28(4) . . Na3 O4 C4 O3 162.2(18) . . Na1 O4 C4 O3 -38(3) . . Na3 O4 C4 C3 -10(4) . . Na1 O4 C4 C3 149.9(17) . . C1 C3 C4 O3 13(3) . . C1 C3 C4 O4 -175(2) . . Au2 S2 C5 C6 -58(2) . . Ni1 S2 C5 C6 45(2) . . Au2 S2 C5 C7 166.4(18) . . Ni1 S2 C5 C7 -90.6(19) . . Ni1 O5 C6 O6 176(2) . . Na2 O5 C6 O6 11(3) . . Ni1 O5 C6 C5 -3(3) . . Na2 O5 C6 C5 -167(2) . . Ni1 O5 C6 Na2 164.5(16) . . Na2 O6 C6 O5 -10(3) . . Na2 O6 C6 C5 169(2) . . C7 C5 C6 O5 95(3) . . S2 C5 C6 O5 -36(3) . . C7 C5 C6 O6 -83(4) . . S2 C5 C6 O6 146(3) . . C7 C5 C6 Na2 36(11) . . S2 C5 C6 Na2 -96(10) . . C6 C5 C7 C8 -69(3) . . S2 C5 C7 C8 64(3) . . Ni1 O7 C8 O8 178(2) . . Na3 O7 C8 O8 26(4) 3_667 . Ni1 O7 C8 C7 1(4) . . Na3 O7 C8 C7 -152.0(19) 3_667 . C5 C7 C8 O8 176(3) . . C5 C7 C8 O7 -6(4) . . C15 P1 C9 C10 -89.8(14) . . C21 P1 C9 C10 165.1(13) . . Au1 P1 C9 C10 38.2(13) . . C15 P1 C9 C14 87.9(16) . . C21 P1 C9 C14 -17.2(16) . . Au1 P1 C9 C14 -144.2(11) . . C14 C9 C10 C11 0.0 . . P1 C9 C10 C11 177.7(15) . . C9 C10 C11 C12 0.0 . . C10 C11 C12 C13 0.0 . . C11 C12 C13 C14 0.0 . . C12 C13 C14 C9 0.0 . . C10 C9 C14 C13 0.0 . . P1 C9 C14 C13 -177.6(16) . . C9 P1 C15 C16 -61(3) . . C21 P1 C15 C16 48(3) . . Au1 P1 C15 C16 175(3) . . C9 P1 C15 C20 119(2) . . C21 P1 C15 C20 -132(2) . . Au1 P1 C15 C20 -5(2) . . C20 C15 C16 C17 -4(5) . . P1 C15 C16 C17 176(3) . . C15 C16 C17 C18 3(6) . . C16 C17 C18 C19 -1(5) . . C17 C18 C19 C20 0(5) . . C18 C19 C20 C15 0(5) . . C16 C15 C20 C19 2(5) . . P1 C15 C20 C19 -178(3) . . C9 P1 C21 C22 166.6(19) . . C15 P1 C21 C22 60(2) . . Au1 P1 C21 C22 -68(2) . . P1 C21 C22 P2 67(3) . . C29 P2 C22 C21 52(2) . . C23 P2 C22 C21 164(2) . . Au2 P2 C22 C21 -74(2) . . C22 P2 C23 C28 156(2) . . C29 P2 C23 C28 -90(2) . . Au2 P2 C23 C28 33(2) . . C22 P2 C23 C24 -39(3) . . C29 P2 C23 C24 75(2) . . Au2 P2 C23 C24 -162(2) . . C28 C23 C24 C25 -13(4) . . P2 C23 C24 C25 -176(2) . . C23 C24 C25 C26 18(4) . . C24 C25 C26 C27 -20(5) . . C25 C26 C27 C28 15(5) . . C24 C23 C28 C27 10(5) . . P2 C23 C28 C27 173(2) . . C26 C27 C28 C23 -10(4) . . C22 P2 C29 C30 -133(2) . . C23 P2 C29 C30 111(2) . . Au2 P2 C29 C30 -9(2) . . C22 P2 C29 C34 49(3) . . C23 P2 C29 C34 -66(2) . . Au2 P2 C29 C34 174(2) . . C34 C29 C30 C31 4(4) . . P2 C29 C30 C31 -174(2) . . C29 C30 C31 C32 -2(5) . . C30 C31 C32 C33 -6(5) . . C31 C32 C33 C34 14(6) . . C32 C33 C34 C29 -13(6) . . C30 C29 C34 C33 5(5) . . P2 C29 C34 C33 -178(3) . . Au3 S3 C35 C36 73(2) . . Ni2 S3 C35 C36 -39(2) . . Au3 S3 C35 C37 -161.0(15) . . Ni2 S3 C35 C37 87.2(17) . . Na4 O10 C36 O9 -23(5) 3_677 . Na4 O10 C36 C35 159(2) 3_677 . Ni2 O9 C36 O10 -178(3) . . Na4 O9 C36 O10 -61(4) . . Ni2 O9 C36 C35 0(4) . . Na4 O9 C36 C35 117(2) . . C37 C35 C36 O10 90(3) . . S3 C35 C36 O10 -150(3) . . C37 C35 C36 O9 -89(3) . . S3 C35 C36 O9 32(4) . . C36 C35 C37 C38 71(3) . . S3 C35 C37 C38 -55(3) . . Na3 O12 C38 O11 153.0(19) . . Na1 O12 C38 O11 10(3) . . Na3 O12 C38 C37 -22(4) . . Na1 O12 C38 C37 -164.9(19) . . Ni2 O11 C38 O12 -145(2) . . Ni2 O11 C38 C37 30(4) . . C35 C37 C38 O12 162(2) . . C35 C37 C38 O11 -13(4) . . Au4 S4 C39 C40 57(2) . . Ni2 S4 C39 C40 -46.1(19) . . Au4 S4 C39 C41 -174.7(19) . . Ni2 S4 C39 C41 82(2) . . Ni2 O13 C40 O14 171(2) . . Ni2 O13 C40 C39 -9(3) . . C41 C39 C40 O14 100(4) . . S4 C39 C40 O14 -137(3) . . C41 C39 C40 O13 -79(3) . . S4 C39 C40 O13 43(3) . . C40 C39 C41 C42 52(4) . . S4 C39 C41 C42 -73(3) . . Ni2 O15 C42 C41 -36(5) . . Na4 O15 C42 C41 134(3) . . Ni2 O15 C42 O16 166.1(19) . . Na4 O15 C42 O16 -24(4) . . C39 C41 C42 O15 39(5) . . C39 C41 C42 O16 -164(3) . . C49 P3 C43 C44 95(3) . . C55 P3 C43 C44 -151(2) . . Au3 P3 C43 C44 -31(3) . . C49 P3 C43 C48 -73(3) . . C55 P3 C43 C48 41(3) . . Au3 P3 C43 C48 161(2) . . C48 C43 C44 C45 3(5) . . P3 C43 C44 C45 -166(3) . . C43 C44 C45 C46 4(6) . . C44 C45 C46 C47 -7(6) . . C45 C46 C47 C48 4(5) . . C44 C43 C48 C47 -6(4) . . P3 C43 C48 C47 163(2) . . C46 C47 C48 C43 2(5) . . C43 P3 C49 C50 -124(2) . . C55 P3 C49 C50 124(2) . . Au3 P3 C49 C50 -1(2) . . C43 P3 C49 C54 59(2) . . C55 P3 C49 C54 -53(2) . . Au3 P3 C49 C54 -178.0(17) . . C54 C49 C50 C51 -3(4) . . P3 C49 C50 C51 180(2) . . C49 C50 C51 C52 -1(4) . . C50 C51 C52 C53 7(5) . . C51 C52 C53 C54 -10(5) . . C50 C49 C54 C53 1(4) . . P3 C49 C54 C53 178(2) . . C52 C53 C54 C49 5(4) . . C49 P3 C55 C56 -53(2) . . C43 P3 C55 C56 -166.0(19) . . Au3 P3 C55 C56 75(2) . . P3 C55 C56 P4 -69(2) . . C57 P4 C56 C55 -163.8(19) . . C63 P4 C56 C55 -55(2) . . Au4 P4 C56 C55 72(2) . . C63 P4 C57 C58 -101(3) . . C56 P4 C57 C58 8(3) . . Au4 P4 C57 C58 135(3) . . C63 P4 C57 C62 87(2) . . C56 P4 C57 C62 -164(2) . . Au4 P4 C57 C62 -37(2) . . C62 C57 C58 C59 -8(5) . . P4 C57 C58 C59 -179(3) . . C57 C58 C59 C60 -3(5) . . C58 C59 C60 C61 6(5) . . C59 C60 C61 C62 4(5) . . C60 C61 C62 C57 -16(5) . . C58 C57 C62 C61 18(5) . . P4 C57 C62 C61 -170(3) . . C57 P4 C63 C64 -118(2) . . C56 P4 C63 C64 131(2) . . Au4 P4 C63 C64 3(3) . . C57 P4 C63 C68 67(2) . . C56 P4 C63 C68 -43(2) . . Au4 P4 C63 C68 -171.2(18) . . C68 C63 C64 C65 -1(4) . . P4 C63 C64 C65 -175(2) . . C63 C64 C65 C66 -5(4) . . C64 C65 C66 C67 7(6) . . C65 C66 C67 C68 0(6) . . C64 C63 C68 C67 8(4) . . P4 C63 C68 C67 -178(2) . . C66 C67 C68 C63 -7(4) . .